MMsINC Database Search


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MMsINC code: MMs02814913

Type: Neutral
Formula: C₁₉H₂₀N₄O

SMILES:

O=C(N1CCN(CC1)c1ccccc1C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H20N4O/c1-14-6-2-5-9-17(14)22-10-12-23(13-11-22)19(24)18-20-15-7-3-4-8-16(15)21-18/h2-9H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.698 kcal/mol

Physical Properties
Molecular Weight: 320.396 g/mol	logS: -3.7076	SlogP: 2.83372	Reactive groups: 0

Topological Properties
Globularity: 0.0909496	Sterimol/B1: 1.969	Sterimol/B2: 4.08365	Sterimol/B3: 5.28261
Sterimol/B4: 6.79211	Sterimol/L: 17.2689

Surface and Volume Properties
Accessible surface: 568.561	Positive charged surface: 372.928	Negative charged surface: 195.634	Volume: 315
Hydrophobic surface: 490.233	Hydrophilic surface: 78.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.