MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03159850

Type: Neutral
Formula: C₁₇H₂₅N₃O₂

SMILES:

O=C(NCC1N(CCC1)CC)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H25N3O2/c1-3-20-10-4-5-15(20)12-19-17(22)16(21)18-11-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(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)=69.6506 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -2.95498	SlogP: 1.47812	Reactive groups: 0

Topological Properties
Globularity: 0.036302	Sterimol/B1: 2.48863	Sterimol/B2: 3.6642	Sterimol/B3: 3.84501
Sterimol/B4: 6.78721	Sterimol/L: 19.0722

Surface and Volume Properties
Accessible surface: 611.148	Positive charged surface: 423.698	Negative charged surface: 187.45	Volume: 311.625
Hydrophobic surface: 481.46	Hydrophilic surface: 129.688

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03159851
PUBCHEM-ZINC04700132