MMsINC Database Search


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MMsINC code: MMs02819055

Type: Neutral
Formula: C₁₈H₁₉N

SMILES:

n1(c2c(c3c1cccc3)cc1CC(CCc1c2)C)C

InChI:

InChI=1/C18H19N/c1-12-7-8-13-11-18-16(10-14(13)9-12)15-5-3-4-6-17(15)19(18)2/h3-6,10-12H,7-9H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.314 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -5.80693	SlogP: 4.81544	Reactive groups: 0

Topological Properties
Globularity: 0.0229905	Sterimol/B1: 2.80145	Sterimol/B2: 3.10424	Sterimol/B3: 3.59308
Sterimol/B4: 5.96396	Sterimol/L: 15.2322

Surface and Volume Properties
Accessible surface: 481.935	Positive charged surface: 322.855	Negative charged surface: 147.864	Volume: 267.125
Hydrophobic surface: 461.158	Hydrophilic surface: 20.777

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