MMsINC Database Search


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MMsINC code: MMs00566933

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

OC(c1ccccc1C)(c1ccccc1C)c1ccccc1N

InChI:

InChI=1/C21H21NO/c1-15-9-3-5-11-17(15)21(23,18-12-6-4-10-16(18)2)19-13-7-8-14-20(19)22/h3-14,23H,22H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.967 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.36042	SlogP: 4.48134	Reactive groups: 0

Topological Properties
Globularity: 0.366678	Sterimol/B1: 2.74117	Sterimol/B2: 5.21541	Sterimol/B3: 5.37046
Sterimol/B4: 6.43289	Sterimol/L: 12.1217

Surface and Volume Properties
Accessible surface: 509.032	Positive charged surface: 302.903	Negative charged surface: 206.13	Volume: 307.625
Hydrophobic surface: 464.03	Hydrophilic surface: 45.002

Pharmacophoric Properties
Hydrogen bond donors: 2	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.