MMsINC Database Search


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MMsINC code: MMs02679847

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n12c(nc(-c3ccncc3)c1NC1CCCC1)C(=CC=C2)C

InChI:

InChI=1/C18H20N4/c1-13-5-4-12-22-17(13)21-16(14-8-10-19-11-9-14)18(22)20-15-6-2-3-7-15/h4-5,8-12,15,20H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.983 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -2.83335	SlogP: 4.1872	Reactive groups: 0

Topological Properties
Globularity: 0.0764467	Sterimol/B1: 2.89026	Sterimol/B2: 2.95362	Sterimol/B3: 3.8346
Sterimol/B4: 10.0571	Sterimol/L: 12.9661

Surface and Volume Properties
Accessible surface: 536.138	Positive charged surface: 375.511	Negative charged surface: 160.627	Volume: 294
Hydrophobic surface: 510.483	Hydrophilic surface: 25.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.