MMsINC Database Search


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MMsINC code: MMs01237497

Type: Neutral
Formula: C₂₂H₂₁NO

SMILES:

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

InChI:

InChI=1/C22H21NO/c1-17(19-8-4-2-5-9-19)23-22(24)16-18-12-14-21(15-13-18)20-10-6-3-7-11-20/h2-15,17H,16H2,1H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5592 kcal/mol

Physical Properties
Molecular Weight: 315.416 g/mol	logS: -6.11397	SlogP: 4.86897	Reactive groups: 0

Topological Properties
Globularity: 0.049422	Sterimol/B1: 2.1649	Sterimol/B2: 2.37792	Sterimol/B3: 5.06917
Sterimol/B4: 5.73444	Sterimol/L: 20.1456

Surface and Volume Properties
Accessible surface: 621.734	Positive charged surface: 335.305	Negative charged surface: 274.681	Volume: 331.625
Hydrophobic surface: 571.617	Hydrophilic surface: 50.117

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

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.