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MMsINC code: MMs03523248

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1cc(cc2c1nc1c(cccc1)c2N)C

InChI:

InChI=1/C19H22N4O/c1-12-10-14-17(20)13-6-4-5-7-16(13)22-18(14)15(11-12)19(24)21-8-9-23(2)3/h4-7,10-11H,8-9H2,1-3H3,(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)=83.0543 kcal/mol

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

Topological Properties
Globularity: 0.0427092	Sterimol/B1: 2.12087	Sterimol/B2: 3.41613	Sterimol/B3: 3.60044
Sterimol/B4: 11.3512	Sterimol/L: 15.3889

Surface and Volume Properties
Accessible surface: 600.929	Positive charged surface: 431.295	Negative charged surface: 158.463	Volume: 328.375
Hydrophobic surface: 444.927	Hydrophilic surface: 156.002

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:

MMs03523247
PUBCHEM-ZINC06070378