MMsINC Database Search


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MMsINC code: MMs01020531

Type: Neutral
Formula: C₂₂H₂₆N₄O₄

SMILES:

O(CC)c1ccccc1NC(=O)CCc1c(c2c(nc1C)N(C)C(=O)N(C)C2=O)C

InChI:

InChI=1/C22H26N4O4/c1-6-30-17-10-8-7-9-16(17)24-18(27)12-11-15-13(2)19-20(23-14(15)3)25(4)22(29)26(5)21(19)28/h7-10H,6,11-12H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4639 kcal/mol

Physical Properties
Molecular Weight: 410.474 g/mol	logS: -3.85732	SlogP: 3.31021	Reactive groups: 0

Topological Properties
Globularity: 0.0828972	Sterimol/B1: 2.11552	Sterimol/B2: 2.66574	Sterimol/B3: 6.60072
Sterimol/B4: 8.10913	Sterimol/L: 18.646

Surface and Volume Properties
Accessible surface: 695.967	Positive charged surface: 501.806	Negative charged surface: 194.161	Volume: 390.875
Hydrophobic surface: 562.097	Hydrophilic surface: 133.87

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.