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MMsINC code: MMs02049754

Type: Ionized
Formula: C₁₉H₂₆N₇O+

SMILES:

OCCNc1nc(nc2n(ncc12)C)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H25N7O/c1-24-18-16(13-21-24)17(20-7-12-27)22-19(23-18)26-10-8-25(9-11-26)14-15-5-3-2-4-6-15/h2-6,13,27H,7-12,14H2,1H3,(H,20,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1196 kcal/mol

Physical Properties
Molecular Weight: 368.465 g/mol	logS: -3.45354	SlogP: 0.2982	Reactive groups: 0

Topological Properties
Globularity: 0.0429208	Sterimol/B1: 2.08801	Sterimol/B2: 3.66009	Sterimol/B3: 3.76424
Sterimol/B4: 10.5155	Sterimol/L: 17.7058

Surface and Volume Properties
Accessible surface: 660.017	Positive charged surface: 524.425	Negative charged surface: 130.298	Volume: 363.5
Hydrophobic surface: 526.029	Hydrophilic surface: 133.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02049753
IFLAB-ZINC04374988