MMsINC Database Search


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MMsINC code: MMs03048875

Type: Neutral
Formula: C₁₈H₂₁N

SMILES:

N1c2c(CC1c1ccccc1)cc(cc2)C(C)(C)C

InChI:

InChI=1/C18H21N/c1-18(2,3)15-9-10-16-14(11-15)12-17(19-16)13-7-5-4-6-8-13/h4-11,17,19H,12H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0451 kcal/mol

Physical Properties
Molecular Weight: 251.373 g/mol	logS: -5.15269	SlogP: 4.78887	Reactive groups: 0

Topological Properties
Globularity: 0.114525	Sterimol/B1: 3.07219	Sterimol/B2: 3.73685	Sterimol/B3: 3.7905
Sterimol/B4: 4.7615	Sterimol/L: 15.1423

Surface and Volume Properties
Accessible surface: 513.348	Positive charged surface: 328.012	Negative charged surface: 185.336	Volume: 276.875
Hydrophobic surface: 435.753	Hydrophilic surface: 77.595

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.