MMsINC Database Search


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MMsINC code: MMs01957007

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1NC(C)(C)C)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4477 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -4.62009	SlogP: 3.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0627696	Sterimol/B1: 2.3748	Sterimol/B2: 2.98337	Sterimol/B3: 4.87443
Sterimol/B4: 9.38647	Sterimol/L: 12.9226

Surface and Volume Properties
Accessible surface: 523.006	Positive charged surface: 329.901	Negative charged surface: 187.57	Volume: 283.625
Hydrophobic surface: 431.818	Hydrophilic surface: 91.188

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.