MMsINC Database Search


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MMsINC code: MMs03047705

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

N1c2c(CC1c1ccc(cc1)C)cc(cc2C)C

InChI:

InChI=1/C17H19N/c1-11-4-6-14(7-5-11)16-10-15-9-12(2)8-13(3)17(15)18-16/h4-9,16,18H,10H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.557 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.24142	SlogP: 4.41663	Reactive groups: 0

Topological Properties
Globularity: 0.0704092	Sterimol/B1: 2.75269	Sterimol/B2: 4.11546	Sterimol/B3: 4.51856
Sterimol/B4: 4.65338	Sterimol/L: 15.6408

Surface and Volume Properties
Accessible surface: 499.45	Positive charged surface: 312.909	Negative charged surface: 186.541	Volume: 259.375
Hydrophobic surface: 488.677	Hydrophilic surface: 10.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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.