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MMsINC code: MMs00252015

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.335 kcal/mol

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

Topological Properties
Globularity: 0.0625475	Sterimol/B1: 2.21911	Sterimol/B2: 3.02962	Sterimol/B3: 5.14127
Sterimol/B4: 6.97654	Sterimol/L: 18.4584

Surface and Volume Properties
Accessible surface: 604.654	Positive charged surface: 423.317	Negative charged surface: 181.337	Volume: 315.625
Hydrophobic surface: 498.871	Hydrophilic surface: 105.783

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.