MMsINC Database Search


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MMsINC code: MMs03206014

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

n1ccccc1CNc1cc2ncn(c2cc1)CCCC

InChI:

InChI=1/C17H20N4/c1-2-3-10-21-13-20-16-11-14(7-8-17(16)21)19-12-15-6-4-5-9-18-15/h4-9,11,13,19H,2-3,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7307 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -3.20193	SlogP: 4.3763	Reactive groups: 0

Topological Properties
Globularity: 0.0385354	Sterimol/B1: 2.21906	Sterimol/B2: 2.73284	Sterimol/B3: 3.73576
Sterimol/B4: 6.78392	Sterimol/L: 18.5656

Surface and Volume Properties
Accessible surface: 567.745	Positive charged surface: 400.338	Negative charged surface: 167.407	Volume: 292.875
Hydrophobic surface: 484.548	Hydrophilic surface: 83.197

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.