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MMsINC code: MMs01688338

Type: Ionized
Formula: C₂₁H₂₆N₃O₂+

SMILES:

O=C(N)c1ccc(NC(=O)C[NH+]2CCC(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H25N3O2/c22-21(26)18-6-8-19(9-7-18)23-20(25)15-24-12-10-17(11-13-24)14-16-4-2-1-3-5-16/h1-9,17H,10-15H2,(H2,22,26)(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9671 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -4.48412	SlogP: 1.26157	Reactive groups: 0

Topological Properties
Globularity: 0.0471946	Sterimol/B1: 2.47345	Sterimol/B2: 3.06381	Sterimol/B3: 4.91033
Sterimol/B4: 7.12045	Sterimol/L: 20.1352

Surface and Volume Properties
Accessible surface: 658.789	Positive charged surface: 440.723	Negative charged surface: 218.066	Volume: 360.25
Hydrophobic surface: 493.15	Hydrophilic surface: 165.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01688337
ENAMINE-ZINC06638205