MMsINC Database Search


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MMsINC code: MMs01746063

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1c(cc(nc1NCc1ccccc1)N(C)C)C

InChI:

InChI=1/C14H18N4/c1-11-9-13(18(2)3)17-14(16-11)15-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.5998 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -3.0059	SlogP: 2.72952	Reactive groups: 0

Topological Properties
Globularity: 0.0600367	Sterimol/B1: 2.06091	Sterimol/B2: 3.57209	Sterimol/B3: 3.67758
Sterimol/B4: 8.29204	Sterimol/L: 15.3636

Surface and Volume Properties
Accessible surface: 512.375	Positive charged surface: 385.459	Negative charged surface: 126.916	Volume: 255.75
Hydrophobic surface: 461.922	Hydrophilic surface: 50.453

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.