MMsINC Database Search


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MMsINC code: MMs00325315

Type: Ionized
Formula: C₁₈H₂₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CC[NH2+]CC1)C

InChI:

InChI=1/C18H22N6O2/c1-12-5-3-4-6-13(12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-9-7-19-8-10-23/h3-6,19H,7-11H2,1-2H3,(H,21,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6265 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.45668	SlogP: 0.18922	Reactive groups: 0

Topological Properties
Globularity: 0.273843	Sterimol/B1: 2.26628	Sterimol/B2: 2.72022	Sterimol/B3: 6.57577
Sterimol/B4: 10.2306	Sterimol/L: 12.8056

Surface and Volume Properties
Accessible surface: 580.891	Positive charged surface: 443.428	Negative charged surface: 137.463	Volume: 341.125
Hydrophobic surface: 390.977	Hydrophilic surface: 189.914

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:

MMs00325314
ASINEX-ZINC04316567