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MMsINC code: MMs00143793

Type: Ionized
Formula: C₁₉H₂₅N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCc1ccccc1)N1CC[NH+](CC1)C)C

InChI:

InChI=1/C19H24N6O2/c1-22-10-12-24(13-11-22)18-20-16-15(17(26)21-19(27)23(16)2)25(18)9-8-14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,21,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7279 kcal/mol

Physical Properties
Molecular Weight: 369.449 g/mol	logS: -3.17518	SlogP: 0.02647	Reactive groups: 0

Topological Properties
Globularity: 0.0867551	Sterimol/B1: 2.64829	Sterimol/B2: 4.26531	Sterimol/B3: 4.77369
Sterimol/B4: 8.03345	Sterimol/L: 14.7772

Surface and Volume Properties
Accessible surface: 616.735	Positive charged surface: 464.25	Negative charged surface: 152.485	Volume: 359
Hydrophobic surface: 429.484	Hydrophilic surface: 187.251

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:

MMs00143792
ASINEX-ZINC00633268