MMsINC Database Search


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MMsINC code: MMs01059907

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

O=C(NC(CC)C)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C17H24N2O/c1-6-11(3)18-17(20)14-8-9-16-15(10-14)12(4)13(5)19(16)7-2/h8-11H,6-7H2,1-5H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.77 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -3.37218	SlogP: 4.07274	Reactive groups: 0

Topological Properties
Globularity: 0.0562169	Sterimol/B1: 2.26353	Sterimol/B2: 3.72817	Sterimol/B3: 5.24716
Sterimol/B4: 6.39201	Sterimol/L: 15.2888

Surface and Volume Properties
Accessible surface: 552.529	Positive charged surface: 359.122	Negative charged surface: 188.119	Volume: 297.625
Hydrophobic surface: 451.286	Hydrophilic surface: 101.243

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