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ENAMINE-ZINC02661784
MMsINC code: MMs01282671
Type:
Neutral
Formula:
C
2
0
H
2
1
N
6
O
3
+
SMILES:
O=C1NC(=Nc2c1cccc2)C[NH+](CC(=O)Nc1cc2NC(=O)Nc2cc1)CC
InChI:
InChI=1/C20H20N6O3/c1-2-26(10-17-22-14-6-4-3-5-13(14)19(28)25-17)11-18(27)21-12-7-8-15-16(9-12)24-20(29)23-15/h3-9H,2,10-11H2,1H3,(H,21,27)(H,22,25,28)(H2,23,24,29)/p+1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=64.4477 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 393.427 g/mol
logS: -4.61026
SlogP: 0.9609
Reactive groups: 0
Topological Properties
Globularity: 0.0362052
Sterimol/B1: 2.20035
Sterimol/B2: 2.57562
Sterimol/B3: 5.28207
Sterimol/B4: 9.05914
Sterimol/L: 18.8643
Surface and Volume Properties
Accessible surface: 665.152
Positive charged surface: 423.072
Negative charged surface: 242.08
Volume: 364
Hydrophobic surface: 396.933
Hydrophilic surface: 268.219
Pharmacophoric Properties
Hydrogen bond donors: 4
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 1
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
search links for this molecule:
Ions/Tautomers related molecules
MMs01282672
ENAMINE-ZINC02661784