MMsINC Database Search


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MMsINC code: MMs02637379

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=C(N1CC(c2c1cccc2)C)C1(CCCCC1)C

InChI:

InChI=1/C17H23NO/c1-13-12-18(15-9-5-4-8-14(13)15)16(19)17(2)10-6-3-7-11-17/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4062 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -3.92291	SlogP: 4.1071	Reactive groups: 0

Topological Properties
Globularity: 0.183913	Sterimol/B1: 2.5061	Sterimol/B2: 3.09983	Sterimol/B3: 5.27949
Sterimol/B4: 7.44092	Sterimol/L: 12.5443

Surface and Volume Properties
Accessible surface: 473.83	Positive charged surface: 329.483	Negative charged surface: 144.346	Volume: 272.625
Hydrophobic surface: 429.883	Hydrophilic surface: 43.947

Pharmacophoric Properties
Hydrogen bond donors: 0	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.