MMsINC Database Search


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MMsINC code: MMs03043931

Type: Neutral
Formula: C₁₉H₂₀N₄

SMILES:

n1ccccc1-c1nn(c2NCCCCc12)-c1ccc(cc1)C

InChI:

InChI=1/C19H20N4/c1-14-8-10-15(11-9-14)23-19-16(6-2-4-13-21-19)18(22-23)17-7-3-5-12-20-17/h3,5,7-12,21H,2,4,6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.094 kcal/mol

Physical Properties
Molecular Weight: 304.397 g/mol	logS: -3.81368	SlogP: 3.99089	Reactive groups: 0

Topological Properties
Globularity: 0.048816	Sterimol/B1: 3.0136	Sterimol/B2: 3.23642	Sterimol/B3: 4.56291
Sterimol/B4: 7.46075	Sterimol/L: 16.0018

Surface and Volume Properties
Accessible surface: 563.479	Positive charged surface: 377.971	Negative charged surface: 185.508	Volume: 310.125
Hydrophobic surface: 518.527	Hydrophilic surface: 44.952

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.