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MMsINC code: MMs02281632

Type: Ionized
Formula: C₂₀H₂₃N₄O+

SMILES:

O(C)c1cc2c(c3c4c([nH]c3cc2)c(cnc4NCCC[NH3+])C)cc1

InChI:

InChI=1/C20H22N4O/c1-12-11-23-20(22-9-3-8-21)18-17-15-6-5-14(25-2)10-13(15)4-7-16(17)24-19(12)18/h4-7,10-11,24H,3,8-9,21H2,1-2H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5159 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -4.32851	SlogP: 3.23022	Reactive groups: 0

Topological Properties
Globularity: 0.0514106	Sterimol/B1: 2.85957	Sterimol/B2: 3.42392	Sterimol/B3: 3.87499
Sterimol/B4: 8.98365	Sterimol/L: 14.1427

Surface and Volume Properties
Accessible surface: 612.384	Positive charged surface: 458.057	Negative charged surface: 134.518	Volume: 336.25
Hydrophobic surface: 484.154	Hydrophilic surface: 128.23

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:

MMs02281631
NCID-ZINC01639361