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MMsINC code: MMs01005148

Type: Ionized
Formula: C₁₉H₂₃N₄O+

SMILES:

O=C(C[NH+]1CCN(CC1)c1ncccc1)c1cc2CCNc2cc1

InChI:

InChI=1/C19H22N4O/c24-18(16-4-5-17-15(13-16)6-8-20-17)14-22-9-11-23(12-10-22)19-3-1-2-7-21-19/h1-5,7,13,20H,6,8-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.854 kcal/mol

Physical Properties
Molecular Weight: 323.42 g/mol	logS: -2.46733	SlogP: 0.63737	Reactive groups: 0

Topological Properties
Globularity: 0.0396491	Sterimol/B1: 2.097	Sterimol/B2: 2.74637	Sterimol/B3: 5.01423
Sterimol/B4: 5.03375	Sterimol/L: 19.8558

Surface and Volume Properties
Accessible surface: 602.123	Positive charged surface: 463.03	Negative charged surface: 139.093	Volume: 327.25
Hydrophobic surface: 490.185	Hydrophilic surface: 111.938

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01005147
CHEMDIV-ZINC06737057