MMsINC Database Search


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MMsINC code: MMs02496245

Type: Neutral
Formula: C₁₉H₂₃N₃+2

SMILES:

[NH2+]1CCC(CC1)CNc1c2c([nH+]c3c1cccc3)cccc2

InChI:

InChI=1/C19H21N3/c1-3-7-17-15(5-1)19(16-6-2-4-8-18(16)22-17)21-13-14-9-11-20-12-10-14/h1-8,14,20H,9-13H2,(H,21,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4719 kcal/mol

Physical Properties
Molecular Weight: 293.414 g/mol	logS: -3.96343	SlogP: 2.1924	Reactive groups: 0

Topological Properties
Globularity: 0.0542889	Sterimol/B1: 2.44545	Sterimol/B2: 3.3527	Sterimol/B3: 3.48076
Sterimol/B4: 9.78131	Sterimol/L: 14.2791

Surface and Volume Properties
Accessible surface: 548.432	Positive charged surface: 396.064	Negative charged surface: 142.84	Volume: 310.25
Hydrophobic surface: 446.344	Hydrophilic surface: 102.088

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02496247
NCID-ZINC05760760