MMsINC Database Search


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MMsINC code: MMs00869728

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(NCCCCCCNC(=O)c1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C20H26N4O2/c21-17-9-5-15(6-10-17)19(25)23-13-3-1-2-4-14-24-20(26)16-7-11-18(22)12-8-16/h5-12H,1-4,13-14,21-22H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5567 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -3.72032	SlogP: 2.5712	Reactive groups: 0

Topological Properties
Globularity: 0.00415377	Sterimol/B1: 2.37443	Sterimol/B2: 2.37645	Sterimol/B3: 2.74103
Sterimol/B4: 5.6232	Sterimol/L: 25.2907

Surface and Volume Properties
Accessible surface: 690.053	Positive charged surface: 466.238	Negative charged surface: 223.815	Volume: 363.375
Hydrophobic surface: 483.805	Hydrophilic surface: 206.248

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.