MMsINC Database Search


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MMsINC code: MMs03479158

Type: Neutral
Formula: C₂₀H₂₃N₅O₄

SMILES:

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

InChI:

InChI=1/C20H23N5O4/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/h3-8,14H,1,9-13H2,2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1141 kcal/mol

Physical Properties
Molecular Weight: 397.435 g/mol	logS: -3.26767	SlogP: 1.9469	Reactive groups: 0

Topological Properties
Globularity: 0.119547	Sterimol/B1: 2.30325	Sterimol/B2: 2.53718	Sterimol/B3: 5.77089
Sterimol/B4: 12.2843	Sterimol/L: 17.6348

Surface and Volume Properties
Accessible surface: 688.716	Positive charged surface: 485.005	Negative charged surface: 203.712	Volume: 375.875
Hydrophobic surface: 507.768	Hydrophilic surface: 180.948

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.