MMsINC Database Search


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MMsINC code: MMs02127909

Type: Neutral
Formula: C₂₀H₁₉N₃

SMILES:

n1nc(N2CCCC2)c(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H19N3/c1-3-9-16(10-4-1)18-15-19(17-11-5-2-6-12-17)21-22-20(18)23-13-7-8-14-23/h1-6,9-12,15H,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.006 kcal/mol

Physical Properties
Molecular Weight: 301.393 g/mol	logS: -5.73217	SlogP: 4.4108	Reactive groups: 0

Topological Properties
Globularity: 0.0615458	Sterimol/B1: 2.29877	Sterimol/B2: 3.31562	Sterimol/B3: 3.57196
Sterimol/B4: 8.92817	Sterimol/L: 14.9659

Surface and Volume Properties
Accessible surface: 553.999	Positive charged surface: 333.192	Negative charged surface: 212.043	Volume: 309.25
Hydrophobic surface: 506.841	Hydrophilic surface: 47.158

Pharmacophoric Properties
Hydrogen bond donors: 0	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.