MMsINC Database Search


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MMsINC code: MMs00964333

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(NC1CCCC1)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC

InChI:

InChI=1/C23H25N3O/c1-2-16-11-13-18(14-12-16)24-22-15-20(19-9-5-6-10-21(19)26-22)23(27)25-17-7-3-4-8-17/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0171 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -5.99619	SlogP: 5.21317	Reactive groups: 0

Topological Properties
Globularity: 0.0333235	Sterimol/B1: 2.82511	Sterimol/B2: 3.42666	Sterimol/B3: 4.09802
Sterimol/B4: 8.71226	Sterimol/L: 19.0797

Surface and Volume Properties
Accessible surface: 657.329	Positive charged surface: 430.661	Negative charged surface: 221.421	Volume: 366.625
Hydrophobic surface: 572.246	Hydrophilic surface: 85.083

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.