MMsINC Database Search


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MMsINC code: MMs01133517

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(CCCN(C(=O)c1ncc(nc1)C)CCC(=O)NCc1ccccc1)C

InChI:

InChI=1/C20H26N4O3/c1-16-13-22-18(15-21-16)20(26)24(10-6-12-27-2)11-9-19(25)23-14-17-7-4-3-5-8-17/h3-5,7-8,13,15H,6,9-12,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8717 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -1.54185	SlogP: 2.23662	Reactive groups: 0

Topological Properties
Globularity: 0.0498103	Sterimol/B1: 2.23342	Sterimol/B2: 3.08538	Sterimol/B3: 4.1619
Sterimol/B4: 11.4887	Sterimol/L: 19.1234

Surface and Volume Properties
Accessible surface: 695.218	Positive charged surface: 504.546	Negative charged surface: 190.672	Volume: 368.25
Hydrophobic surface: 595.386	Hydrophilic surface: 99.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.