MMsINC Database Search


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MMsINC code: MMs00192890

Type: Neutral
Formula: C₂₂H₂₁N₅O₄

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1

InChI:

InChI=1/C22H21N5O4/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1522 kcal/mol

Physical Properties
Molecular Weight: 419.441 g/mol	logS: -4.50304	SlogP: 3.2754	Reactive groups: 0

Topological Properties
Globularity: 0.0615508	Sterimol/B1: 2.34276	Sterimol/B2: 4.19187	Sterimol/B3: 5.91539
Sterimol/B4: 6.27602	Sterimol/L: 20.9394

Surface and Volume Properties
Accessible surface: 711.173	Positive charged surface: 483.837	Negative charged surface: 227.336	Volume: 387.375
Hydrophobic surface: 579.14	Hydrophilic surface: 132.033

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.