MMsINC Database Search


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MMsINC code: MMs01755135

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

[nH]1c2c(ncnc2NCC(C)C)c2cc(ccc12)C

InChI:

InChI=1/C15H18N4/c1-9(2)7-16-15-14-13(17-8-18-15)11-6-10(3)4-5-12(11)19-14/h4-6,8-9,19H,7H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2785 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -3.70551	SlogP: 3.48742	Reactive groups: 0

Topological Properties
Globularity: 0.0215191	Sterimol/B1: 2.87232	Sterimol/B2: 3.20157	Sterimol/B3: 4.49593
Sterimol/B4: 5.45432	Sterimol/L: 16.5069

Surface and Volume Properties
Accessible surface: 513.984	Positive charged surface: 349.604	Negative charged surface: 158.752	Volume: 258.5
Hydrophobic surface: 376.826	Hydrophilic surface: 137.158

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.