MMsINC Database Search


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MMsINC code: MMs01607031

Type: Neutral
Formula: C₂₁H₂₆N₄O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)COC(=O)c1ccccc1C)CCCC

InChI:

InChI=1/C21H26N4O4/c1-4-6-12-25-18-17(19(26)23-21(25)28)24(11-5-2)16(22-18)13-29-20(27)15-10-8-7-9-14(15)3/h7-10H,4-6,11-13H2,1-3H3,(H,23,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4929 kcal/mol

Physical Properties
Molecular Weight: 398.463 g/mol	logS: -4.82287	SlogP: 3.96122	Reactive groups: 0

Topological Properties
Globularity: 0.12686	Sterimol/B1: 2.4576	Sterimol/B2: 3.83979	Sterimol/B3: 5.01429
Sterimol/B4: 10.8398	Sterimol/L: 15.8176

Surface and Volume Properties
Accessible surface: 692.843	Positive charged surface: 459.656	Negative charged surface: 233.187	Volume: 382.875
Hydrophobic surface: 494.253	Hydrophilic surface: 198.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.