MMsINC Database Search


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MMsINC code: MMs02697203

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

n1c2c(n(CCC)c1Nc1cc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C20H19N3/c1-2-13-23-19-10-6-5-9-18(19)22-20(23)21-17-12-11-15-7-3-4-8-16(15)14-17/h3-12,14H,2,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6689 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -6.32751	SlogP: 5.6095	Reactive groups: 0

Topological Properties
Globularity: 0.0277897	Sterimol/B1: 2.08215	Sterimol/B2: 2.56715	Sterimol/B3: 2.98867
Sterimol/B4: 9.67445	Sterimol/L: 16.1652

Surface and Volume Properties
Accessible surface: 572.755	Positive charged surface: 336.824	Negative charged surface: 224.016	Volume: 308.625
Hydrophobic surface: 520.604	Hydrophilic surface: 52.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.