MMsINC Database Search


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MMsINC code: MMs00693373

Type: Neutral
Formula: C₂₃H₂₁NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C1CC1c1ccccc1

InChI:

InChI=1/C23H21NO/c25-23(21-16-20(21)17-10-4-1-5-11-17)24-22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-22H,16H2,(H,24,25)/t20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3871 kcal/mol

Physical Properties
Molecular Weight: 327.427 g/mol	logS: -5.10993	SlogP: 4.7914	Reactive groups: 0

Topological Properties
Globularity: 0.106541	Sterimol/B1: 3.14362	Sterimol/B2: 4.56941	Sterimol/B3: 4.88139
Sterimol/B4: 6.21596	Sterimol/L: 16.5393

Surface and Volume Properties
Accessible surface: 633.784	Positive charged surface: 335.42	Negative charged surface: 298.364	Volume: 345.5
Hydrophobic surface: 586.377	Hydrophilic surface: 47.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.