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MMsINC code: MMs02239322

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

O=C1CCC(N(C1)Cc1ccccc1)C

InChI:

InChI=1/C13H17NO/c1-11-7-8-13(15)10-14(11)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9364 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -2.14742	SlogP: 2.5064	Reactive groups: 0

Topological Properties
Globularity: 0.133762	Sterimol/B1: 1.969	Sterimol/B2: 3.09636	Sterimol/B3: 3.62232
Sterimol/B4: 6.80466	Sterimol/L: 12.2355

Surface and Volume Properties
Accessible surface: 418.075	Positive charged surface: 266.706	Negative charged surface: 151.369	Volume: 216
Hydrophobic surface: 347.118	Hydrophilic surface: 70.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02239323
NCID-ZINC01582181