MMsINC Database Search


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MMsINC code: MMs01060086

Type: Neutral
Formula: C₂₇H₂₈N₂O

SMILES:

O=C(NCCc1ccccc1C)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C27H28N2O/c1-19-9-7-8-12-23(19)15-16-28-27(30)24-13-14-26-25(17-24)20(2)21(3)29(26)18-22-10-5-4-6-11-22/h4-14,17H,15-16,18H2,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3827 kcal/mol

Physical Properties
Molecular Weight: 396.534 g/mol	logS: -6.25997	SlogP: 5.85373	Reactive groups: 0

Topological Properties
Globularity: 0.0504116	Sterimol/B1: 2.20057	Sterimol/B2: 4.41678	Sterimol/B3: 5.58463
Sterimol/B4: 7.55198	Sterimol/L: 20.4907

Surface and Volume Properties
Accessible surface: 714.035	Positive charged surface: 406.914	Negative charged surface: 301.894	Volume: 414.875
Hydrophobic surface: 656.401	Hydrophilic surface: 57.634

Pharmacophoric Properties
Hydrogen bond donors: 1	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.