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ANALYTICONDISCOVERY-ZINC08299454
MMsINC code: MMs00040901
Type:
Neutral
Formula:
C
2
1
H
3
6
N
6
O
4
SMILES:
O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)NC1CCCCC1)C(=O)NC(C)C
InChI:
InChI=1/C21H36N6O4/c1-14(2)23-21(31)27-12-11-26(20(30)24-15-7-4-3-5-8-15)13-17(27)19(29)25-16-9-6-10-22-18(16)28/h14-17H,3-13H2,1-2H3,(H,22,28)(H,23,31)(H,24,30)(H,25,29)/t16-,17-/m0/s1
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=71.7848 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 436.557 g/mol
logS: -2.57806
SlogP: 0.5277
Reactive groups: 0
Topological Properties
Globularity: 0.0533693
Sterimol/B1: 2.16479
Sterimol/B2: 2.76688
Sterimol/B3: 4.04711
Sterimol/B4: 12.3503
Sterimol/L: 17.9577
Surface and Volume Properties
Accessible surface: 746.291
Positive charged surface: 591.852
Negative charged surface: 154.439
Volume: 422.625
Hydrophobic surface: 568.717
Hydrophilic surface: 177.574
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
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.