MMsINC Database Search


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MMsINC code: MMs00728566

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCCCC)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H23N3O/c1-2-3-16-26-25(29)20-14-15-21-22(17-20)28-24(19-12-8-5-9-13-19)23(27-21)18-10-6-4-7-11-18/h4-15,17H,2-3,16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.71 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -6.66477	SlogP: 5.4937	Reactive groups: 0

Topological Properties
Globularity: 0.017501	Sterimol/B1: 3.08414	Sterimol/B2: 3.26893	Sterimol/B3: 4.97588
Sterimol/B4: 6.422	Sterimol/L: 20.8253

Surface and Volume Properties
Accessible surface: 692.655	Positive charged surface: 431.67	Negative charged surface: 256.327	Volume: 386.375
Hydrophobic surface: 588.421	Hydrophilic surface: 104.234

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.