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IBS-ZINC05026448
MMsINC code: MMs01914344
Type:
Tautomer
Formula:
C
1
9
H
2
3
N
3
O
4
SMILES:
O1CCCC1CN\C(\CC)=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=O
InChI:
InChI=1/C19H23N3O4/c1-3-14(20-11-13-8-6-10-26-13)16-17(23)21-19(25)22(18(16)24)15-9-5-4-7-12(15)2/h4-5,7,9,13,20H,3,6,8,10-11H2,1-2H3,(H,21,23,25)/b16-14+/t13-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=86.9417 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 357.41 g/mol
logS: -3.65818
SlogP: 2.01052
Reactive groups: 0
Topological Properties
Globularity: 0.0721329
Sterimol/B1: 2.43134
Sterimol/B2: 3.27588
Sterimol/B3: 4.62833
Sterimol/B4: 7.10863
Sterimol/L: 18.2135
Surface and Volume Properties
Accessible surface: 611.285
Positive charged surface: 400.423
Negative charged surface: 210.862
Volume: 337.375
Hydrophobic surface: 465.878
Hydrophilic surface: 145.407
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 1
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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Parent related molecule:
MMs01914343
IBS-ZINC05026448