MMsINC Database Search


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MMsINC code: MMs02701740

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)C)c1cc(ccc1C)C

InChI:

InChI=1/C20H21NO2/c1-14-8-9-15(2)20(12-14)23-11-10-21-13-18(16(3)22)17-6-4-5-7-19(17)21/h4-9,12-13H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6549 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.36017	SlogP: 4.80614	Reactive groups: 0

Topological Properties
Globularity: 0.183277	Sterimol/B1: 1.98142	Sterimol/B2: 5.33081	Sterimol/B3: 5.59345
Sterimol/B4: 7.704	Sterimol/L: 15.2837

Surface and Volume Properties
Accessible surface: 597.009	Positive charged surface: 351.744	Negative charged surface: 239.604	Volume: 317.625
Hydrophobic surface: 549.466	Hydrophilic surface: 47.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.