MMsINC Database Search


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MMsINC code: MMs01435602

Type: Neutral
Formula: C₁₈H₁₉NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)C1CC1C

InChI:

InChI=1/C18H19NO/c1-13-12-16(13)18(20)19-17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3,(H,19,20)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9211 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.12299	SlogP: 3.6437	Reactive groups: 0

Topological Properties
Globularity: 0.196731	Sterimol/B1: 2.95693	Sterimol/B2: 4.95196	Sterimol/B3: 4.98405
Sterimol/B4: 6.1452	Sterimol/L: 13.4478

Surface and Volume Properties
Accessible surface: 527.978	Positive charged surface: 318.537	Negative charged surface: 209.441	Volume: 281.625
Hydrophobic surface: 490.006	Hydrophilic surface: 37.972

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.