MMsINC Database Search


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MMsINC code: MMs00781014

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O=C(\C=C\c1ccc(N(CC)CC)cc1)c1ccc(cc1)C=C

InChI:

InChI=1/C21H23NO/c1-4-17-7-12-19(13-8-17)21(23)16-11-18-9-14-20(15-10-18)22(5-2)6-3/h4,7-16H,1,5-6H2,2-3H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.488 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.64203	SlogP: 5.0719	Reactive groups: 1

Topological Properties
Globularity: 0.0197411	Sterimol/B1: 2.05742	Sterimol/B2: 2.56292	Sterimol/B3: 4.54917
Sterimol/B4: 7.5118	Sterimol/L: 18.7117

Surface and Volume Properties
Accessible surface: 603.849	Positive charged surface: 338.839	Negative charged surface: 265.01	Volume: 330.125
Hydrophobic surface: 473.057	Hydrophilic surface: 130.792

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: 1

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Ions/Tautomers related molecules: no related molecules available.