MMsINC Database Search


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MMsINC code: MMs01884079

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccc(cc1)C)c1cccc(C)c1C)cccc2C

InChI:

InChI=1/C27H26N2O2/c1-17-11-13-21(14-12-17)27(31)29(24-10-6-7-18(2)20(24)4)16-23-15-22-9-5-8-19(3)25(22)28-26(23)30/h5-15H,16H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.003 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.1519	SlogP: 5.60278	Reactive groups: 0

Topological Properties
Globularity: 0.181958	Sterimol/B1: 2.49099	Sterimol/B2: 3.28903	Sterimol/B3: 6.75405
Sterimol/B4: 6.99657	Sterimol/L: 16.2669

Surface and Volume Properties
Accessible surface: 656.988	Positive charged surface: 400.676	Negative charged surface: 256.312	Volume: 410.875
Hydrophobic surface: 586.853	Hydrophilic surface: 70.135

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.