MMsINC Database Search


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MMsINC code: MMs00143789

Type: Ionized
Formula: C₁₈H₂₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1)N1CC[NH+](CC1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3509 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.11371	SlogP: -0.1679	Reactive groups: 0

Topological Properties
Globularity: 0.178171	Sterimol/B1: 2.23932	Sterimol/B2: 3.22917	Sterimol/B3: 4.99789
Sterimol/B4: 10.2503	Sterimol/L: 14.8058

Surface and Volume Properties
Accessible surface: 587.405	Positive charged surface: 446.939	Negative charged surface: 140.465	Volume: 339.75
Hydrophobic surface: 402.807	Hydrophilic surface: 184.598

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:

MMs00143788
ASINEX-ZINC00633258