MMsINC Database Search


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MMsINC code: MMs03588218

Type: Neutral
Formula: C₂₀H₂₅N₅O₄

SMILES:

O=C1N(CC(=O)NCCC)C(=O)N(c2ncn(c12)CCOC)Cc1ccccc1

InChI:

InChI=1/C20H25N5O4/c1-3-9-21-16(26)13-25-19(27)17-18(22-14-23(17)10-11-29-2)24(20(25)28)12-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6134 kcal/mol

Physical Properties
Molecular Weight: 399.451 g/mol	logS: -3.30042	SlogP: 2.1709	Reactive groups: 0

Topological Properties
Globularity: 0.10478	Sterimol/B1: 3.79704	Sterimol/B2: 4.28534	Sterimol/B3: 6.44379
Sterimol/B4: 8.43861	Sterimol/L: 17.6898

Surface and Volume Properties
Accessible surface: 699.823	Positive charged surface: 519.823	Negative charged surface: 180	Volume: 377.75
Hydrophobic surface: 552.253	Hydrophilic surface: 147.57

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.