MMsINC Database Search


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MMsINC code: MMs02625085

Type: Neutral
Formula: C₁₇H₁₈N₂

SMILES:

N=1c2c(CC(N(C)C=1C)c1ccccc1)cccc2

InChI:

InChI=1/C17H18N2/c1-13-18-16-11-7-6-10-15(16)12-17(19(13)2)14-8-4-3-5-9-14/h3-11,17H,12H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6844 kcal/mol

Physical Properties
Molecular Weight: 250.345 g/mol	logS: -3.53488	SlogP: 4.06117	Reactive groups: 0

Topological Properties
Globularity: 0.406107	Sterimol/B1: 2.50268	Sterimol/B2: 2.56011	Sterimol/B3: 5.71788
Sterimol/B4: 6.96956	Sterimol/L: 11.246

Surface and Volume Properties
Accessible surface: 458.959	Positive charged surface: 303.087	Negative charged surface: 155.872	Volume: 262.875
Hydrophobic surface: 453.038	Hydrophilic surface: 5.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.