MMsINC Database Search


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MMsINC code: MMs02613502

Type: Neutral
Formula: C₁₉H₁₈N₄

SMILES:

n1c(cc(nc1C)N1CCc2c(C1)cccc2)-c1ncccc1

InChI:

InChI=1/C19H18N4/c1-14-21-18(17-8-4-5-10-20-17)12-19(22-14)23-11-9-15-6-2-3-7-16(15)13-23/h2-8,10,12H,9,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1954 kcal/mol

Physical Properties
Molecular Weight: 302.381 g/mol	logS: -3.57631	SlogP: 3.67609	Reactive groups: 0

Topological Properties
Globularity: 0.0328705	Sterimol/B1: 2.02471	Sterimol/B2: 2.42954	Sterimol/B3: 4.03613
Sterimol/B4: 9.26685	Sterimol/L: 16.7057

Surface and Volume Properties
Accessible surface: 562.875	Positive charged surface: 377.375	Negative charged surface: 185.499	Volume: 304.875
Hydrophobic surface: 509.874	Hydrophilic surface: 53.001

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.