MMsINC Database Search


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MMsINC code: MMs01002219

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

O(CC(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H27N3O2/c1-5-26(6-2)22-13-17(4)20-14-18(9-12-21(20)25-22)24-23(27)15-28-19-10-7-16(3)8-11-19/h7-14H,5-6,15H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.553 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -5.86116	SlogP: 4.71534	Reactive groups: 0

Topological Properties
Globularity: 0.0157183	Sterimol/B1: 2.27808	Sterimol/B2: 2.41074	Sterimol/B3: 3.95274
Sterimol/B4: 7.43664	Sterimol/L: 21.2631

Surface and Volume Properties
Accessible surface: 707.244	Positive charged surface: 463.751	Negative charged surface: 237.752	Volume: 387.75
Hydrophobic surface: 581.509	Hydrophilic surface: 125.735

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.