MMsINC Database Search


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MMsINC code: MMs01182501

Type: Neutral
Formula: C₁₈H₂₀N₄

SMILES:

n1ccn(Cc2ccccc2C)c1CNCc1cccnc1

InChI:

InChI=1/C18H20N4/c1-15-5-2-3-7-17(15)14-22-10-9-21-18(22)13-20-12-16-6-4-8-19-11-16/h2-11,20H,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.267 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -2.20701	SlogP: 3.72382	Reactive groups: 0

Topological Properties
Globularity: 0.096769	Sterimol/B1: 2.5196	Sterimol/B2: 4.86172	Sterimol/B3: 5.0731
Sterimol/B4: 5.95443	Sterimol/L: 15.9969

Surface and Volume Properties
Accessible surface: 553.706	Positive charged surface: 372.718	Negative charged surface: 180.988	Volume: 303.375
Hydrophobic surface: 476.599	Hydrophilic surface: 77.107

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

MMs01182503
COMGENEX-ZINC06687908