MMsINC Database Search


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MMsINC code: MMs01137884

Type: Neutral
Formula: C₂₀H₃₀N₄O₄

SMILES:

O(C(=O)CNC(=O)Nc1cc(C(=O)N(CC)CC)c(N2CCCC2)cc1)CC

InChI:

InChI=1/C20H30N4O4/c1-4-23(5-2)19(26)16-13-15(9-10-17(16)24-11-7-8-12-24)22-20(27)21-14-18(25)28-6-3/h9-10,13H,4-8,11-12,14H2,1-3H3,(H2,21,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.78 kcal/mol

Physical Properties
Molecular Weight: 390.484 g/mol	logS: -3.33792	SlogP: 2.4534	Reactive groups: 1

Topological Properties
Globularity: 0.063997	Sterimol/B1: 2.42679	Sterimol/B2: 2.79469	Sterimol/B3: 5.9741
Sterimol/B4: 9.70602	Sterimol/L: 20.2785

Surface and Volume Properties
Accessible surface: 702.842	Positive charged surface: 526.526	Negative charged surface: 176.316	Volume: 387.375
Hydrophobic surface: 491.918	Hydrophilic surface: 210.924

Pharmacophoric Properties
Hydrogen bond donors: 2	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.