MMsINC Database Search


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MMsINC code: MMs01816149

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NCCCC)-c1ccncc1

InChI:

InChI=1/C17H18N4/c1-2-3-10-19-17-14-6-4-5-7-15(14)20-16(21-17)13-8-11-18-12-9-13/h4-9,11-12H,2-3,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5653 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -4.71386	SlogP: 3.9038	Reactive groups: 0

Topological Properties
Globularity: 0.0139181	Sterimol/B1: 2.3752	Sterimol/B2: 2.37675	Sterimol/B3: 5.80321
Sterimol/B4: 7.61451	Sterimol/L: 15.0978

Surface and Volume Properties
Accessible surface: 548.973	Positive charged surface: 372.887	Negative charged surface: 165.265	Volume: 285
Hydrophobic surface: 463.283	Hydrophilic surface: 85.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.