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MMsINC code: MMs00907386

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C(NCC[NH+](CC)CC)c1cc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H24N4O/c1-3-25(4-2)13-12-23-21(26)18-14-20(16-8-7-11-22-15-16)24-19-10-6-5-9-17(18)19/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3332 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -3.78451	SlogP: 1.9513	Reactive groups: 0

Topological Properties
Globularity: 0.063896	Sterimol/B1: 2.5642	Sterimol/B2: 5.9243	Sterimol/B3: 6.47719
Sterimol/B4: 6.52054	Sterimol/L: 17.453

Surface and Volume Properties
Accessible surface: 662.639	Positive charged surface: 456.143	Negative charged surface: 198.209	Volume: 364.5
Hydrophobic surface: 528.532	Hydrophilic surface: 134.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00907385
CHEMDIV-ZINC03044780