MMsINC Database Search


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MMsINC code: MMs00721070

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(NCc1ccc(cc1)C)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21NO/c1-17-7-9-19(10-8-17)16-23-22(24)15-18-11-13-21(14-12-18)20-5-3-2-4-6-20/h2-14H,15-16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0722 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.26068	SlogP: 4.78729	Reactive groups: 0

Topological Properties
Globularity: 0.0218767	Sterimol/B1: 3.14602	Sterimol/B2: 3.41807	Sterimol/B3: 3.62704
Sterimol/B4: 3.6281	Sterimol/L: 21.4882

Surface and Volume Properties
Accessible surface: 634.201	Positive charged surface: 354.33	Negative charged surface: 269.251	Volume: 328.375
Hydrophobic surface: 586.693	Hydrophilic surface: 47.508

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.