MMsINC Database Search


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

MMsINC code: MMs02768703

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H21N3O3/c1-12(21)19-16(17(22)20-6-8-23-9-7-20)10-13-11-18-15-5-3-2-4-14(13)15/h2-5,11,16,18H,6-10H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3692 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.2478	SlogP: 1.07387	Reactive groups: 0

Topological Properties
Globularity: 0.0854098	Sterimol/B1: 2.20232	Sterimol/B2: 2.67765	Sterimol/B3: 3.58039
Sterimol/B4: 10.1143	Sterimol/L: 14.3175

Surface and Volume Properties
Accessible surface: 533.38	Positive charged surface: 365.324	Negative charged surface: 164.306	Volume: 305.125
Hydrophobic surface: 420.852	Hydrophilic surface: 112.528

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: no related molecules available.