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MMsINC code: MMs03160045

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NCC1N(CCC1)CC)C(=O)NCCc1ccccc1

InChI:

InChI=1/C17H25N3O2/c1-2-20-12-6-9-15(20)13-19-17(22)16(21)18-11-10-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(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)=75.8972 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.54253	SlogP: 0.94577	Reactive groups: 0

Topological Properties
Globularity: 0.0301245	Sterimol/B1: 2.4529	Sterimol/B2: 3.43321	Sterimol/B3: 3.72578
Sterimol/B4: 6.43279	Sterimol/L: 19.4995

Surface and Volume Properties
Accessible surface: 602.471	Positive charged surface: 421.72	Negative charged surface: 180.751	Volume: 313
Hydrophobic surface: 478.832	Hydrophilic surface: 123.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03160046
PUBCHEM-ZINC04700433