MMsINC Database Search


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MMsINC code: MMs00279709

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O(C\C=C\C)c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N4O3/c1-4-5-13-29-21-23-19-18(20(27)25(3)22(28)24(19)2)26(21)14-16-11-8-10-15-9-6-7-12-17(15)16/h4-12H,13-14H2,1-3H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1806 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -5.81286	SlogP: 3.9477	Reactive groups: 0

Topological Properties
Globularity: 0.0907416	Sterimol/B1: 3.16349	Sterimol/B2: 3.8718	Sterimol/B3: 3.96379
Sterimol/B4: 9.04334	Sterimol/L: 15.7603

Surface and Volume Properties
Accessible surface: 631.597	Positive charged surface: 436.963	Negative charged surface: 186.011	Volume: 372.375
Hydrophobic surface: 512.201	Hydrophilic surface: 119.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.