MMsINC Database Search


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MMsINC code: MMs00060028

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N1CCc2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17NO/c1-12-7-8-15(11-13(12)2)17(19)18-10-9-14-5-3-4-6-16(14)18/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.204 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.38059	SlogP: 3.50631	Reactive groups: 0

Topological Properties
Globularity: 0.0135845	Sterimol/B1: 2.51728	Sterimol/B2: 2.56522	Sterimol/B3: 3.02419
Sterimol/B4: 5.31857	Sterimol/L: 15.2602

Surface and Volume Properties
Accessible surface: 489.138	Positive charged surface: 293.044	Negative charged surface: 196.095	Volume: 259
Hydrophobic surface: 459.114	Hydrophilic surface: 30.024

Pharmacophoric Properties
Hydrogen bond donors: 0	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.