MMsINC Database Search


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MMsINC code: MMs02674555

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1c(cccc1C)C)Nc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3268 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.20738	SlogP: 4.56428	Reactive groups: 0

Topological Properties
Globularity: 0.100514	Sterimol/B1: 2.83898	Sterimol/B2: 2.94561	Sterimol/B3: 4.89256
Sterimol/B4: 5.96429	Sterimol/L: 15.5351

Surface and Volume Properties
Accessible surface: 526.102	Positive charged surface: 327.267	Negative charged surface: 198.835	Volume: 281.75
Hydrophobic surface: 494.124	Hydrophilic surface: 31.978

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.