MMsINC Database Search


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MMsINC code: MMs02448383

Type: Neutral
Formula: C₁₇H₂₇NO

SMILES:

Oc1ccccc1CNC1CC(CCC1C(C)C)C

InChI:

InChI=1/C17H27NO/c1-12(2)15-9-8-13(3)10-16(15)18-11-14-6-4-5-7-17(14)19/h4-7,12-13,15-16,18-19H,8-11H2,1-3H3/t13-,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2229 kcal/mol

Physical Properties
Molecular Weight: 261.409 g/mol	logS: -3.982	SlogP: 4.209	Reactive groups: 0

Topological Properties
Globularity: 0.127542	Sterimol/B1: 2.4289	Sterimol/B2: 3.04076	Sterimol/B3: 4.3541
Sterimol/B4: 7.6042	Sterimol/L: 14.1327

Surface and Volume Properties
Accessible surface: 512.983	Positive charged surface: 364.511	Negative charged surface: 148.472	Volume: 288.125
Hydrophobic surface: 415.605	Hydrophilic surface: 97.378

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02448384
NCID-ZINC05202827