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MMsINC code: MMs01275053

Type: Ionized
Formula: C₁₉H₂₅N₄O+

SMILES:

O=C(NCCc1ccccc1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H24N4O/c24-19(21-11-9-17-6-2-1-3-7-17)16-22-12-14-23(15-13-22)18-8-4-5-10-20-18/h1-8,10H,9,11-16H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8315 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -2.38969	SlogP: 0.14537	Reactive groups: 0

Topological Properties
Globularity: 0.0275533	Sterimol/B1: 2.96949	Sterimol/B2: 3.40882	Sterimol/B3: 3.95245
Sterimol/B4: 5.44171	Sterimol/L: 21.1895

Surface and Volume Properties
Accessible surface: 644.222	Positive charged surface: 468.67	Negative charged surface: 175.552	Volume: 341.25
Hydrophobic surface: 552.192	Hydrophilic surface: 92.03

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01275052
ENAMINE-ZINC02650454