MMsINC Database Search


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MMsINC code: MMs03161649

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(CCN(C(=O)c1ncc(nc1)C)CCC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C20H26N4O3/c1-15-13-22-18(14-21-15)20(26)24(11-12-27-3)10-9-19(25)23-16(2)17-7-5-4-6-8-17/h4-8,13-14,16H,9-12H2,1-3H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.943 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -1.66729	SlogP: 2.23662	Reactive groups: 0

Topological Properties
Globularity: 0.071898	Sterimol/B1: 2.38546	Sterimol/B2: 3.37372	Sterimol/B3: 4.88956
Sterimol/B4: 9.2361	Sterimol/L: 19.2602

Surface and Volume Properties
Accessible surface: 688.196	Positive charged surface: 502.56	Negative charged surface: 185.636	Volume: 370
Hydrophobic surface: 583.961	Hydrophilic surface: 104.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.