MMsINC Database Search


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MMsINC code: MMs00077977

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

n1c(nc2c(cccc2)c1N(CC)CC)-c1ccccc1

InChI:

InChI=1/C18H19N3/c1-3-21(4-2)18-15-12-8-9-13-16(15)19-17(20-18)14-10-6-5-7-11-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6923 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -5.71317	SlogP: 4.143	Reactive groups: 0

Topological Properties
Globularity: 0.13874	Sterimol/B1: 2.36918	Sterimol/B2: 3.61554	Sterimol/B3: 6.23946
Sterimol/B4: 7.6095	Sterimol/L: 13.4038

Surface and Volume Properties
Accessible surface: 530.929	Positive charged surface: 327.202	Negative charged surface: 197.267	Volume: 291.75
Hydrophobic surface: 456.111	Hydrophilic surface: 74.818

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.