MMsINC Database Search


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MMsINC code: MMs01151018

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCCC)\NCCCc1ccccc1

InChI:

InChI=1/C21H26N2O3/c1-3-15-26-21(22-14-8-11-17-9-5-4-6-10-17)23-20(24)18-12-7-13-19(16-18)25-2/h4-7,9-10,12-13,16H,3,8,11,14-15H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1115 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.70041	SlogP: 3.84037	Reactive groups: 0

Topological Properties
Globularity: 0.0618439	Sterimol/B1: 2.50903	Sterimol/B2: 3.58047	Sterimol/B3: 4.05871
Sterimol/B4: 13.8223	Sterimol/L: 16.7653

Surface and Volume Properties
Accessible surface: 703.922	Positive charged surface: 481.533	Negative charged surface: 222.389	Volume: 366.125
Hydrophobic surface: 618.836	Hydrophilic surface: 85.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.