MMsINC Database Search


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MMsINC code: MMs01059159

Type: Neutral
Formula: C₂₇H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccccc1C)Cc1ccccc1C

InChI:

InChI=1/C27H28N2O2/c1-18-12-13-23-24(16-28-15-21-10-6-4-8-19(21)2)26(27(30)31)29(25(23)14-18)17-22-11-7-5-9-20(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)=131.197 kcal/mol

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

Topological Properties
Globularity: 0.197964	Sterimol/B1: 2.43526	Sterimol/B2: 3.86202	Sterimol/B3: 5.17009
Sterimol/B4: 10.5406	Sterimol/L: 14.6592

Surface and Volume Properties
Accessible surface: 692.49	Positive charged surface: 425.025	Negative charged surface: 263.377	Volume: 418.5
Hydrophobic surface: 605.232	Hydrophilic surface: 87.258

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.