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MMsINC code: MMs03276071

Type: Ionized
Formula: C₁₉H₂₄N₅O₂+

SMILES:

O=C(C)c1ccc(NC(=O)CC[NH+]2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C19H23N5O2/c1-15(25)16-3-5-17(6-4-16)22-18(26)7-10-23-11-13-24(14-12-23)19-20-8-2-9-21-19/h2-6,8-9H,7,10-14H2,1H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1291 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -3.02985	SlogP: 0.4129	Reactive groups: 0

Topological Properties
Globularity: 0.0189016	Sterimol/B1: 2.8755	Sterimol/B2: 3.37755	Sterimol/B3: 3.638
Sterimol/B4: 4.8009	Sterimol/L: 23.0863

Surface and Volume Properties
Accessible surface: 659.144	Positive charged surface: 487.243	Negative charged surface: 171.901	Volume: 352
Hydrophobic surface: 515.043	Hydrophilic surface: 144.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03276070
PUBCHEM-ZINC05459421