MMsINC Database Search


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MMsINC code: MMs03048279

Type: Neutral
Formula: C₁₇H₁₉N

SMILES:

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

InChI:

InChI=1/C17H19N/c1-3-13-6-9-16-15(10-13)11-17(18-16)14-7-4-12(2)5-8-14/h4-10,17-18H,3,11H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9994 kcal/mol

Physical Properties
Molecular Weight: 237.346 g/mol	logS: -4.59617	SlogP: 4.36216	Reactive groups: 0

Topological Properties
Globularity: 0.0850267	Sterimol/B1: 2.97933	Sterimol/B2: 3.65486	Sterimol/B3: 4.12817
Sterimol/B4: 4.70785	Sterimol/L: 16.0757

Surface and Volume Properties
Accessible surface: 500.649	Positive charged surface: 328.43	Negative charged surface: 172.219	Volume: 260.25
Hydrophobic surface: 453.071	Hydrophilic surface: 47.578

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.