MMsINC Database Search


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MMsINC code: MMs02816723

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1cnc(N)c(CCCNc2ccccc2)c1C

InChI:

InChI=1/C14H18N4/c1-11-13(14(15)18-10-17-11)8-5-9-16-12-6-3-2-4-7-12/h2-4,6-7,10,16H,5,8-9H2,1H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0879 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -2.46087	SlogP: 2.41189	Reactive groups: 0

Topological Properties
Globularity: 0.0819583	Sterimol/B1: 2.19297	Sterimol/B2: 3.55754	Sterimol/B3: 4.11799
Sterimol/B4: 7.07098	Sterimol/L: 16.357

Surface and Volume Properties
Accessible surface: 493.201	Positive charged surface: 335.981	Negative charged surface: 157.22	Volume: 249.875
Hydrophobic surface: 353.418	Hydrophilic surface: 139.783

Pharmacophoric Properties
Hydrogen bond donors: 2	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.