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MMsINC code: MMs02927548

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

o1nc(cc1-c1ccccc1)C(=O)NC1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C18H21N3O2/c1-21-14-7-8-15(21)10-13(9-14)19-18(22)16-11-17(23-20-16)12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3,(H,19,22)/p+1/t13-,14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0686 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.70372	SlogP: 1.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0356083	Sterimol/B1: 2.5773	Sterimol/B2: 2.69572	Sterimol/B3: 4.67011
Sterimol/B4: 4.9542	Sterimol/L: 18.9358

Surface and Volume Properties
Accessible surface: 575.265	Positive charged surface: 384.527	Negative charged surface: 190.738	Volume: 311.375
Hydrophobic surface: 469.586	Hydrophilic surface: 105.679

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

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:

MMs02927547
PUBCHEM-ZINC02791265