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MMsINC code: MMs02124066

Type: Ionized
Formula: C₁₉H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1\C=C\C[NH+]1CCCC1

InChI:

InChI=1/C19H26N2O2/c22-19(23-16-17-8-2-1-3-9-17)21-15-7-11-18(21)10-6-14-20-12-4-5-13-20/h1-3,6,8-10,18H,4-5,7,11-16H2/p+1/b10-6+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0194 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -2.98592	SlogP: 2.2889	Reactive groups: 0

Topological Properties
Globularity: 0.10426	Sterimol/B1: 2.57643	Sterimol/B2: 3.19128	Sterimol/B3: 5.36329
Sterimol/B4: 8.51389	Sterimol/L: 15.9611

Surface and Volume Properties
Accessible surface: 628.136	Positive charged surface: 475.917	Negative charged surface: 152.219	Volume: 335.5
Hydrophobic surface: 559.227	Hydrophilic surface: 68.909

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:

MMs02124065
KEYORGANICS-ZINC04108495