MMsINC Database Search


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MMsINC code: MMs01952595

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)CCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C23H21N3O/c27-23(15-19-9-5-2-6-10-19)25-20-11-12-22-21(16-20)24-17-26(22)14-13-18-7-3-1-4-8-18/h1-12,16-17H,13-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3562 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.55942	SlogP: 4.72654	Reactive groups: 0

Topological Properties
Globularity: 0.0458745	Sterimol/B1: 3.63135	Sterimol/B2: 3.82017	Sterimol/B3: 4.00598
Sterimol/B4: 5.36683	Sterimol/L: 20.7216

Surface and Volume Properties
Accessible surface: 654.235	Positive charged surface: 400.596	Negative charged surface: 253.639	Volume: 359.125
Hydrophobic surface: 588.561	Hydrophilic surface: 65.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.