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MMsINC code: MMs02547011

Type: Ionized
Formula: C₁₈H₂₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C18H28N2O2/c1-15(2)17(13-20-11-7-8-12-20)19(3)18(21)22-14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9257 kcal/mol

Physical Properties
Molecular Weight: 305.442 g/mol	logS: -2.65847	SlogP: 2.2247	Reactive groups: 0

Topological Properties
Globularity: 0.0970663	Sterimol/B1: 3.36301	Sterimol/B2: 3.64189	Sterimol/B3: 3.65839
Sterimol/B4: 8.59758	Sterimol/L: 15.6713

Surface and Volume Properties
Accessible surface: 599.44	Positive charged surface: 452.037	Negative charged surface: 147.403	Volume: 332.5
Hydrophobic surface: 530.738	Hydrophilic surface: 68.702

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

search links for this molecule:

Parent related molecule:

MMs02547010
OAKWOOD-ZINC02580999