MMsINC Database Search


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MMsINC code: MMs02704081

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1c(cccc1C)C(C)C)Nc1ccccc1

InChI:

InChI=1/C17H20N2O/c1-12(2)15-11-7-8-13(3)16(15)19-17(20)18-14-9-5-4-6-10-14/h4-12H,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8704 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.60343	SlogP: 4.76242	Reactive groups: 0

Topological Properties
Globularity: 0.104567	Sterimol/B1: 2.77735	Sterimol/B2: 2.8447	Sterimol/B3: 4.79565
Sterimol/B4: 6.95275	Sterimol/L: 14.6478

Surface and Volume Properties
Accessible surface: 525.689	Positive charged surface: 324.972	Negative charged surface: 200.717	Volume: 281.25
Hydrophobic surface: 447.312	Hydrophilic surface: 78.377

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.