MMsINC Database Search


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MMsINC code: MMs00609205

Type: Neutral
Formula: C₁₇H₂₀N₂

SMILES:

n1c2c(nc3c1cccc3)C1(CCC2(C)C1(C)C)C

InChI:

InChI=1/C17H20N2/c1-15(2)16(3)9-10-17(15,4)14-13(16)18-11-7-5-6-8-12(11)19-14/h5-8H,9-10H2,1-4H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.11 kcal/mol

Physical Properties
Molecular Weight: 252.361 g/mol	logS: -3.14607	SlogP: 3.9788	Reactive groups: 0

Topological Properties
Globularity: 0.171915	Sterimol/B1: 3.61737	Sterimol/B2: 4.31459	Sterimol/B3: 4.77088
Sterimol/B4: 4.77289	Sterimol/L: 12.7352

Surface and Volume Properties
Accessible surface: 464.342	Positive charged surface: 296.051	Negative charged surface: 168.291	Volume: 265.25
Hydrophobic surface: 371.343	Hydrophilic surface: 92.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.