MMsINC Database Search


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MMsINC code: MMs00873122

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C(C)c1cc2c3cc(ccc3n(c2cc1)CCCC)C(=O)C

InChI:

InChI=1/C20H21NO2/c1-4-5-10-21-19-8-6-15(13(2)22)11-17(19)18-12-16(14(3)23)7-9-20(18)21/h6-9,11-12H,4-5,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6984 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.08421	SlogP: 5.2662	Reactive groups: 0

Topological Properties
Globularity: 0.0540093	Sterimol/B1: 2.06945	Sterimol/B2: 4.30969	Sterimol/B3: 6.9822
Sterimol/B4: 6.99379	Sterimol/L: 14.4306

Surface and Volume Properties
Accessible surface: 579.73	Positive charged surface: 331.492	Negative charged surface: 237.789	Volume: 313.625
Hydrophobic surface: 474.914	Hydrophilic surface: 104.816

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.