MMsINC Database Search


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MMsINC code: MMs02669189

Type: Neutral
Formula: C₁₇H₂₂N₂

SMILES:

[nH]1cccc1\C=N\c1c(cccc1C(C)C)C(C)C

InChI:

InChI=1/C17H22N2/c1-12(2)15-8-5-9-16(13(3)4)17(15)19-11-14-7-6-10-18-14/h5-13,18H,1-4H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9323 kcal/mol

Physical Properties
Molecular Weight: 254.377 g/mol	logS: -4.28758	SlogP: 5.0121	Reactive groups: 0

Topological Properties
Globularity: 0.195741	Sterimol/B1: 2.41014	Sterimol/B2: 2.43561	Sterimol/B3: 5.02352
Sterimol/B4: 9.06297	Sterimol/L: 13.6021

Surface and Volume Properties
Accessible surface: 532.065	Positive charged surface: 336.164	Negative charged surface: 195.901	Volume: 282.5
Hydrophobic surface: 397.838	Hydrophilic surface: 134.227

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.