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MMsINC code: MMs02193022

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O(C)c1cc2c(nc(nc2NCC[NH+]2CCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C21H24N4O/c1-26-17-9-10-19-18(15-17)21(22-11-14-25-12-5-6-13-25)24-20(23-19)16-7-3-2-4-8-16/h2-4,7-10,15H,5-6,11-14H2,1H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2881 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -5.40406	SlogP: 2.396	Reactive groups: 0

Topological Properties
Globularity: 0.0220412	Sterimol/B1: 2.57719	Sterimol/B2: 2.95315	Sterimol/B3: 3.3019
Sterimol/B4: 13.2765	Sterimol/L: 16.0631

Surface and Volume Properties
Accessible surface: 660.25	Positive charged surface: 475.648	Negative charged surface: 172.405	Volume: 359.875
Hydrophobic surface: 576.141	Hydrophilic surface: 84.109

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:

MMs02193021
NANOSIN-ZINC00751752