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ASINEX-ZINC04848232
MMsINC code: MMs00378620
Type:
Neutral
Formula:
C
2
4
H
3
2
N
4
O
3
SMILES:
O=C(N(CC(=O)NC(CC)(C)C)c1ccccc1CC)CCC(=O)Nc1ncccc1
InChI:
InChI=1/C24H32N4O3/c1-5-18-11-7-8-12-19(18)28(17-22(30)27-24(3,4)6-2)23(31)15-14-21(29)26-20-13-9-10-16-25-20/h7-13,16H,5-6,14-15,17H2,1-4H3,(H,27,30)(H,25,26,29)
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=119.407 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 424.545 g/mol
logS: -4.32603
SlogP: 3.70067
Reactive groups: 0
Topological Properties
Globularity: 0.0870887
Sterimol/B1: 2.52912
Sterimol/B2: 3.61319
Sterimol/B3: 7.20893
Sterimol/B4: 7.91978
Sterimol/L: 21.1139
Surface and Volume Properties
Accessible surface: 744.14
Positive charged surface: 501.108
Negative charged surface: 243.032
Volume: 428.25
Hydrophobic surface: 571.931
Hydrophilic surface: 172.209
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.