MMsINC Database Search


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MMsINC code: MMs01059155

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccc(cc1)C)Cc1ccccc1C

InChI:

InChI=1/C27H28N2O2/c1-18-8-11-21(12-9-18)15-28-16-24-23-13-10-19(2)14-25(23)29(26(24)27(30)31)17-22-7-5-4-6-20(22)3/h4-14,28H,15-17H2,1-3H3,(H,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.403 kcal/mol

Physical Properties
Molecular Weight: 412.533 g/mol	logS: -6.38917	SlogP: 6.40206	Reactive groups: 0

Topological Properties
Globularity: 0.203392	Sterimol/B1: 2.51025	Sterimol/B2: 6.10823	Sterimol/B3: 6.85207
Sterimol/B4: 6.92579	Sterimol/L: 16.0986

Surface and Volume Properties
Accessible surface: 711.871	Positive charged surface: 438.673	Negative charged surface: 267.437	Volume: 421.5
Hydrophobic surface: 616.945	Hydrophilic surface: 94.926

Pharmacophoric Properties
Hydrogen bond donors: 3	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.