MMsINC Database Search


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MMsINC code: MMs00965335

Type: Neutral
Formula: C₂₁H₂₀N₄O₄

SMILES:

O=C1N(N=C2N(c3c(N2Cc2ccc(cc2)C)cccc3)C1=O)CC(OCC)=O

InChI:

InChI=1/C21H20N4O4/c1-3-29-18(26)13-24-19(27)20(28)25-17-7-5-4-6-16(17)23(21(25)22-24)12-15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.419 kcal/mol

Physical Properties
Molecular Weight: 392.415 g/mol	logS: -5.18119	SlogP: 2.29092	Reactive groups: 1

Topological Properties
Globularity: 0.0933579	Sterimol/B1: 3.31373	Sterimol/B2: 5.00184	Sterimol/B3: 5.19473
Sterimol/B4: 8.20659	Sterimol/L: 16.6927

Surface and Volume Properties
Accessible surface: 655.136	Positive charged surface: 403.849	Negative charged surface: 251.287	Volume: 365.25
Hydrophobic surface: 491.982	Hydrophilic surface: 163.154

Pharmacophoric Properties
Hydrogen bond donors: 0	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.