MMsINC Database Search


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MMsINC code: MMs03107129

Type: Neutral
Formula: C₁₅H₁₈N₂

SMILES:

n1c(cccc1C)CNCCc1ccccc1

InChI:

InChI=1/C15H18N2/c1-13-6-5-9-15(17-13)12-16-11-10-14-7-3-2-4-8-14/h2-9,16H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2373 kcal/mol

Physical Properties
Molecular Weight: 226.323 g/mol	logS: -2.16292	SlogP: 2.98869	Reactive groups: 0

Topological Properties
Globularity: 0.0322842	Sterimol/B1: 2.2672	Sterimol/B2: 2.96088	Sterimol/B3: 3.38102
Sterimol/B4: 6.11931	Sterimol/L: 16.3187

Surface and Volume Properties
Accessible surface: 508.959	Positive charged surface: 328.79	Negative charged surface: 180.169	Volume: 250.5
Hydrophobic surface: 477.674	Hydrophilic surface: 31.285

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

MMs03107130
PUBCHEM-ZINC04245196