MMsINC Database Search


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MMsINC code: MMs02498328

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(Cc1ccccc1)C(=O)NC1C=CCCC1c1ccccc1

InChI:

InChI=1/C20H21NO2/c22-20(23-15-16-9-3-1-4-10-16)21-19-14-8-7-13-18(19)17-11-5-2-6-12-17/h1-6,8-12,14,18-19H,7,13,15H2,(H,21,22)/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2248 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.36356	SlogP: 4.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0998517	Sterimol/B1: 2.66834	Sterimol/B2: 4.87062	Sterimol/B3: 4.98914
Sterimol/B4: 6.5054	Sterimol/L: 15.3299

Surface and Volume Properties
Accessible surface: 568.514	Positive charged surface: 350.95	Negative charged surface: 217.564	Volume: 315.125
Hydrophobic surface: 495.314	Hydrophilic surface: 73.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.