MMsINC Database Search


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MMsINC code: MMs03048361

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N1c2c(CC1c1ccc(cc1)C)cc(cc2)C(C)C

InChI:

InChI=1/C18H21N/c1-12(2)15-8-9-17-16(10-15)11-18(19-17)14-6-4-13(3)5-7-14/h4-10,12,18-19H,11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6049 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -5.11139	SlogP: 4.92319	Reactive groups: 0

Topological Properties
Globularity: 0.0766233	Sterimol/B1: 2.39374	Sterimol/B2: 3.21717	Sterimol/B3: 4.63805
Sterimol/B4: 5.77963	Sterimol/L: 16.4196

Surface and Volume Properties
Accessible surface: 527.131	Positive charged surface: 346.791	Negative charged surface: 180.34	Volume: 277.125
Hydrophobic surface: 462.888	Hydrophilic surface: 64.243

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.