MMsINC Database Search


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MMsINC code: MMs01023241

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C1Nc2cc(ccc2NC1CC(C)C)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C19H27N3O2/c1-12(2)10-17-18(23)21-16-11-14(4-5-15(16)20-17)19(24)22-8-6-13(3)7-9-22/h4-5,11-13,17,20H,6-10H2,1-3H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2527 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -4.4012	SlogP: 3.3374	Reactive groups: 0

Topological Properties
Globularity: 0.0552299	Sterimol/B1: 2.94371	Sterimol/B2: 3.88809	Sterimol/B3: 4.40191
Sterimol/B4: 5.65918	Sterimol/L: 17.8255

Surface and Volume Properties
Accessible surface: 599.334	Positive charged surface: 419.886	Negative charged surface: 179.448	Volume: 333.75
Hydrophobic surface: 418.56	Hydrophilic surface: 180.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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.