MMsINC Database Search


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MMsINC code: MMs03013539

Type: Neutral
Formula: C₂₇H₂₁NO₂

SMILES:

O(Cc1c2c(ccc1)cccc2)C(=O)Cn1c2c(cc1-c1ccccc1)cccc2

InChI:

InChI=1/C27H21NO2/c29-27(30-19-23-14-8-13-20-9-4-6-15-24(20)23)18-28-25-16-7-5-12-22(25)17-26(28)21-10-2-1-3-11-21/h1-17H,18-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.417 kcal/mol

Physical Properties
Molecular Weight: 391.47 g/mol	logS: -8.01792	SlogP: 6.7377	Reactive groups: 1

Topological Properties
Globularity: 0.0929483	Sterimol/B1: 2.5427	Sterimol/B2: 4.46915	Sterimol/B3: 5.21144
Sterimol/B4: 11.1602	Sterimol/L: 17.079

Surface and Volume Properties
Accessible surface: 676.8	Positive charged surface: 353.709	Negative charged surface: 308.731	Volume: 390.25
Hydrophobic surface: 651.723	Hydrophilic surface: 25.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.