MMsINC Database Search


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MMsINC code: MMs01191040

Type: Neutral
Formula: C₂₆H₂₇N₃O

SMILES:

O=C(Nc1ccccc1)c1n(c2c(c1)cc(N)cc2)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H27N3O/c1-26(2,3)20-11-9-18(10-12-20)17-29-23-14-13-21(27)15-19(23)16-24(29)25(30)28-22-7-5-4-6-8-22/h4-16H,17,27H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.06 kcal/mol

Physical Properties
Molecular Weight: 397.522 g/mol	logS: -7.20006	SlogP: 6.088	Reactive groups: 0

Topological Properties
Globularity: 0.112831	Sterimol/B1: 3.39677	Sterimol/B2: 3.9103	Sterimol/B3: 4.05979
Sterimol/B4: 11.7812	Sterimol/L: 16.3282

Surface and Volume Properties
Accessible surface: 671.862	Positive charged surface: 396.899	Negative charged surface: 269.669	Volume: 408.125
Hydrophobic surface: 519.327	Hydrophilic surface: 152.535

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.