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MMsINC code: MMs03524205

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc3c(cc(cc3)C)c(N)c2ccc1

InChI:

InChI=1/C19H22N4O/c1-12-7-8-16-15(11-12)17(20)13-5-4-6-14(18(13)22-16)19(24)21-9-10-23(2)3/h4-8,11H,9-10H2,1-3H3,(H2,20,22)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9536 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -4.03453	SlogP: 1.15292	Reactive groups: 0

Topological Properties
Globularity: 0.0384856	Sterimol/B1: 2.48214	Sterimol/B2: 3.33206	Sterimol/B3: 3.65095
Sterimol/B4: 10.1776	Sterimol/L: 15.9902

Surface and Volume Properties
Accessible surface: 591.363	Positive charged surface: 427.957	Negative charged surface: 152.314	Volume: 329.5
Hydrophobic surface: 439.174	Hydrophilic surface: 152.189

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:

MMs03524204
PUBCHEM-ZINC06071364