MMsINC Database Search


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MMsINC code: MMs00485584

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O1C(Nc2c(cccc2)C1(CC)CC)c1cccnc1

InChI:

InChI=1/C17H20N2O/c1-3-17(4-2)14-9-5-6-10-15(14)19-16(20-17)13-8-7-11-18-12-13/h5-12,16,19H,3-4H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9753 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -2.89483	SlogP: 4.6448	Reactive groups: 0

Topological Properties
Globularity: 0.185727	Sterimol/B1: 2.19656	Sterimol/B2: 3.88811	Sterimol/B3: 6.22058
Sterimol/B4: 6.56319	Sterimol/L: 13.8549

Surface and Volume Properties
Accessible surface: 490.904	Positive charged surface: 321.23	Negative charged surface: 169.673	Volume: 278
Hydrophobic surface: 421.27	Hydrophilic surface: 69.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.