MMsINC Database Search


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MMsINC code: MMs01625485

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(NCc1ccc(cc1)C)CC1C2CC(C1)CC2

InChI:

InChI=1/C17H23NO/c1-12-2-4-13(5-3-12)11-18-17(19)10-16-9-14-6-7-15(16)8-14/h2-5,14-16H,6-11H2,1H3,(H,18,19)/t14-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3761 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -5.1013	SlogP: 3.70392	Reactive groups: 0

Topological Properties
Globularity: 0.0674841	Sterimol/B1: 2.92141	Sterimol/B2: 3.21534	Sterimol/B3: 3.93364
Sterimol/B4: 4.76573	Sterimol/L: 16.8802

Surface and Volume Properties
Accessible surface: 534.527	Positive charged surface: 378.904	Negative charged surface: 155.623	Volume: 277.375
Hydrophobic surface: 491.441	Hydrophilic surface: 43.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.