MMsINC Database Search


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MMsINC code: MMs03241280

Type: Neutral
Formula: C₁₈H₁₇N

SMILES:

N(c1ccc(cc1C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H17N/c1-13-7-10-18(14(2)11-13)19-17-9-8-15-5-3-4-6-16(15)12-17/h3-12,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4809 kcal/mol

Physical Properties
Molecular Weight: 247.341 g/mol	logS: -5.51747	SlogP: 5.20024	Reactive groups: 0

Topological Properties
Globularity: 0.0505791	Sterimol/B1: 2.16315	Sterimol/B2: 2.41697	Sterimol/B3: 3.54278
Sterimol/B4: 6.73972	Sterimol/L: 14.8396

Surface and Volume Properties
Accessible surface: 492.288	Positive charged surface: 284.131	Negative charged surface: 199.71	Volume: 264.25
Hydrophobic surface: 483.445	Hydrophilic surface: 8.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.