MMsINC Database Search


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MMsINC code: MMs00986122

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

OC(c1ccc(N(C)C)cc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO/c1-22(2)20-15-13-19(14-16-20)21(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.047 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -4.61911	SlogP: 4.3483	Reactive groups: 0

Topological Properties
Globularity: 0.207538	Sterimol/B1: 3.32926	Sterimol/B2: 4.76623	Sterimol/B3: 5.23939
Sterimol/B4: 6.44691	Sterimol/L: 13.5299

Surface and Volume Properties
Accessible surface: 558.236	Positive charged surface: 366.634	Negative charged surface: 191.602	Volume: 317.125
Hydrophobic surface: 536.669	Hydrophilic surface: 21.567

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.