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MMsINC code: MMs00252016

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NCC(C)C)C1N(CCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H25N3O2/c1-13(2)11-18-16(21)15-9-6-10-20(15)17(22)19-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,18,21)(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3643 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.72194	SlogP: 2.3992	Reactive groups: 0

Topological Properties
Globularity: 0.0468527	Sterimol/B1: 3.65995	Sterimol/B2: 3.86493	Sterimol/B3: 4.85077
Sterimol/B4: 5.54235	Sterimol/L: 18.3084

Surface and Volume Properties
Accessible surface: 603.236	Positive charged surface: 424.634	Negative charged surface: 178.602	Volume: 313.5
Hydrophobic surface: 500.999	Hydrophilic surface: 102.237

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.