MMsINC Database Search


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MMsINC code: MMs02795802

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1cnc2c(cccc2)c1N(CCc1ccncc1)CC

InChI:

InChI=1/C17H18N4/c1-2-21(12-9-14-7-10-18-11-8-14)17-15-5-3-4-6-16(15)19-13-20-17/h3-8,10-11,13H,2,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.828 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -3.27153	SlogP: 3.09377	Reactive groups: 0

Topological Properties
Globularity: 0.166356	Sterimol/B1: 2.53335	Sterimol/B2: 2.53379	Sterimol/B3: 6.59
Sterimol/B4: 7.2792	Sterimol/L: 14.7054

Surface and Volume Properties
Accessible surface: 527.784	Positive charged surface: 373.538	Negative charged surface: 152.095	Volume: 284
Hydrophobic surface: 427.763	Hydrophilic surface: 100.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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.