MMsINC Database Search


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MMsINC code: MMs01070224

Type: Neutral
Formula: C₂₃H₂₈N₄O

SMILES:

O=C(NC1CCCCC1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C23H28N4O/c1-4-17-10-12-19(13-11-17)27-22-21(16(3)26-27)20(14-15(2)24-22)23(28)25-18-8-6-5-7-9-18/h10-14,18H,4-9H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9704 kcal/mol

Physical Properties
Molecular Weight: 376.504 g/mol	logS: -6.59758	SlogP: 4.66221	Reactive groups: 0

Topological Properties
Globularity: 0.0239193	Sterimol/B1: 2.85555	Sterimol/B2: 3.6893	Sterimol/B3: 4.2924
Sterimol/B4: 6.78287	Sterimol/L: 21.1008

Surface and Volume Properties
Accessible surface: 680.03	Positive charged surface: 460.436	Negative charged surface: 213.947	Volume: 385.25
Hydrophobic surface: 615.37	Hydrophilic surface: 64.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.