MMsINC Database Search


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MMsINC code: MMs01654674

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C22H21NO/c1-2-17-13-15-20(16-14-17)22(24)23-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-16,21H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4505 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.05595	SlogP: 4.86387	Reactive groups: 0

Topological Properties
Globularity: 0.116261	Sterimol/B1: 3.32809	Sterimol/B2: 4.96082	Sterimol/B3: 5.72402
Sterimol/B4: 5.80222	Sterimol/L: 15.9391

Surface and Volume Properties
Accessible surface: 599.761	Positive charged surface: 339.086	Negative charged surface: 260.675	Volume: 334.25
Hydrophobic surface: 549	Hydrophilic surface: 50.761

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.