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MMsINC code: MMs01133573

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CC(C)C)CCC(=O)NCCc1ccccc1)c1nccnc1

InChI:

InChI=1/C20H26N4O2/c1-16(2)15-24(20(26)18-14-21-11-12-22-18)13-9-19(25)23-10-8-17-6-4-3-5-7-17/h3-7,11-12,14,16H,8-10,13,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9249 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -1.67627	SlogP: 2.32377	Reactive groups: 0

Topological Properties
Globularity: 0.0450926	Sterimol/B1: 2.34989	Sterimol/B2: 3.17031	Sterimol/B3: 4.03495
Sterimol/B4: 9.63832	Sterimol/L: 18.4131

Surface and Volume Properties
Accessible surface: 654.13	Positive charged surface: 460.323	Negative charged surface: 193.807	Volume: 360
Hydrophobic surface: 524.585	Hydrophilic surface: 129.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.