MMsINC Database Search


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MMsINC code: MMs02213088

Type: Ionized
Formula: C₁₉H₂₁N₄O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc(ccc2ccc1)-c1ccncc1

InChI:

InChI=1/C19H20N4O/c1-23(2)13-12-21-19(24)16-5-3-4-15-6-7-17(22-18(15)16)14-8-10-20-11-9-14/h3-11H,12-13H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5256 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -3.13009	SlogP: 1.1711	Reactive groups: 0

Topological Properties
Globularity: 0.0857103	Sterimol/B1: 2.60652	Sterimol/B2: 4.7241	Sterimol/B3: 6.52662
Sterimol/B4: 6.98026	Sterimol/L: 14.4127

Surface and Volume Properties
Accessible surface: 582.518	Positive charged surface: 430.486	Negative charged surface: 143.317	Volume: 326.875
Hydrophobic surface: 465.778	Hydrophilic surface: 116.74

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

search links for this molecule:

Parent related molecule:

MMs02213087
NCID-ZINC00024932