MMsINC Database Search


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MMsINC code: MMs01165918

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NCC(C)C)c1nccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7936 kcal/mol

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

Topological Properties
Globularity: 0.0419058	Sterimol/B1: 2.19284	Sterimol/B2: 4.59779	Sterimol/B3: 4.80576
Sterimol/B4: 7.82414	Sterimol/L: 17.9072

Surface and Volume Properties
Accessible surface: 647.705	Positive charged surface: 459.082	Negative charged surface: 188.623	Volume: 361.75
Hydrophobic surface: 524.96	Hydrophilic surface: 122.745

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.