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MMsINC code: MMs02905809

Type: Ionized
Formula: C₁₉H₂₇N₄O₂+

SMILES:

O=C1NN=C(c2c1cccc2)CC(=O)NCCC[NH+]1CCCCCC1

InChI:

InChI=1/C19H26N4O2/c24-18(20-10-7-13-23-11-5-1-2-6-12-23)14-17-15-8-3-4-9-16(15)19(25)22-21-17/h3-4,8-9H,1-2,5-7,10-14H2,(H,20,24)(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7583 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.27713	SlogP: 0.4894	Reactive groups: 0

Topological Properties
Globularity: 0.0527054	Sterimol/B1: 2.48028	Sterimol/B2: 3.72988	Sterimol/B3: 3.97524
Sterimol/B4: 6.42876	Sterimol/L: 19.2117

Surface and Volume Properties
Accessible surface: 630.648	Positive charged surface: 459.138	Negative charged surface: 171.51	Volume: 346
Hydrophobic surface: 477.971	Hydrophilic surface: 152.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02905808
PUBCHEM-ZINC02604761