MMsINC Database Search


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MMsINC code: MMs01084579

Type: Neutral
Formula: C₂₆H₂₈N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C26H28N4O2/c31-25(11-9-19-17-27-23-7-3-1-5-21(19)23)29-13-15-30(16-14-29)26(32)12-10-20-18-28-24-8-4-2-6-22(20)24/h1-8,17-18,27-28H,9-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6123 kcal/mol

Physical Properties
Molecular Weight: 428.536 g/mol	logS: -3.87492	SlogP: 3.88534	Reactive groups: 0

Topological Properties
Globularity: 0.0974857	Sterimol/B1: 2.55524	Sterimol/B2: 3.61397	Sterimol/B3: 7.32977
Sterimol/B4: 7.53776	Sterimol/L: 18.4838

Surface and Volume Properties
Accessible surface: 755.233	Positive charged surface: 490.691	Negative charged surface: 255.107	Volume: 425.375
Hydrophobic surface: 601.685	Hydrophilic surface: 153.548

Pharmacophoric Properties
Hydrogen bond donors: 2	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.