MMsINC Database Search


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MMsINC code: MMs00108748

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O1c2c(cccc2)C(NC(=O)C2CCCCC2)c2c1cccc2

InChI:

InChI=1/C20H21NO2/c22-20(14-8-2-1-3-9-14)21-19-15-10-4-6-12-17(15)23-18-13-7-5-11-16(18)19/h4-7,10-14,19H,1-3,8-9H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5518 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.70238	SlogP: 4.6737	Reactive groups: 0

Topological Properties
Globularity: 0.0860614	Sterimol/B1: 2.42677	Sterimol/B2: 2.511	Sterimol/B3: 4.28642
Sterimol/B4: 9.56143	Sterimol/L: 13.9447

Surface and Volume Properties
Accessible surface: 554.487	Positive charged surface: 358.755	Negative charged surface: 195.732	Volume: 308.125
Hydrophobic surface: 532.039	Hydrophilic surface: 22.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.