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MMsINC code: MMs02546991

Type: Ionized
Formula: C₁₈H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CCCCC1C[NH+]1CCCC1

InChI:

InChI=1/C18H26N2O2/c21-18(22-15-16-8-2-1-3-9-16)20-13-5-4-10-17(20)14-19-11-6-7-12-19/h1-3,8-9,17H,4-7,10-15H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2276 kcal/mol

Physical Properties
Molecular Weight: 303.426 g/mol	logS: -2.68187	SlogP: 2.1228	Reactive groups: 0

Topological Properties
Globularity: 0.0696509	Sterimol/B1: 3.15615	Sterimol/B2: 3.36743	Sterimol/B3: 3.92518
Sterimol/B4: 6.16003	Sterimol/L: 17.4176

Surface and Volume Properties
Accessible surface: 597.158	Positive charged surface: 455.126	Negative charged surface: 142.032	Volume: 320.125
Hydrophobic surface: 545.217	Hydrophilic surface: 51.941

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02546990
OAKWOOD-ZINC02580982