MMsINC Database Search


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MMsINC code: MMs02879046

Type: Neutral
Formula: C₁₇H₂₈N₄O₂

SMILES:

O=C(Nc1cc(NC(=O)NCCCC)ccc1C)NCCCC

InChI:

InChI=1/C17H28N4O2/c1-4-6-10-18-16(22)20-14-9-8-13(3)15(12-14)21-17(23)19-11-7-5-2/h8-9,12H,4-7,10-11H2,1-3H3,(H2,18,20,22)(H2,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.824 kcal/mol

Physical Properties
Molecular Weight: 320.437 g/mol	logS: -3.72037	SlogP: 3.83822	Reactive groups: 0

Topological Properties
Globularity: 0.0182113	Sterimol/B1: 2.77471	Sterimol/B2: 3.03196	Sterimol/B3: 3.03999
Sterimol/B4: 9.14667	Sterimol/L: 21.0526

Surface and Volume Properties
Accessible surface: 667.22	Positive charged surface: 499.377	Negative charged surface: 167.843	Volume: 333.5
Hydrophobic surface: 498.224	Hydrophilic surface: 168.996

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.