MMsINC Database Search


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MMsINC code: MMs01025130

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccc(cc1)C)Cc1ccc(cc1)C

InChI:

InChI=1/C27H28N2O2/c1-18-4-9-21(10-5-18)15-28-16-24-23-13-8-20(3)14-25(23)29(26(24)27(30)31)17-22-11-6-19(2)7-12-22/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)=79.5389 kcal/mol

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

Topological Properties
Globularity: 0.0642664	Sterimol/B1: 2.63	Sterimol/B2: 4.80129	Sterimol/B3: 5.3802
Sterimol/B4: 7.6418	Sterimol/L: 20.4594

Surface and Volume Properties
Accessible surface: 739.068	Positive charged surface: 446.34	Negative charged surface: 287.028	Volume: 422.625
Hydrophobic surface: 639.193	Hydrophilic surface: 99.875

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.