MMsINC Database Search


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MMsINC code: MMs01014880

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1cc2c(N=C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C22H23N3O3/c1-28-17-9-5-15(6-10-17)7-12-21(26)23-16-8-11-19-18(14-16)22(27)25-13-3-2-4-20(25)24-19/h5-6,8-11,14H,2-4,7,12-13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.692 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.48352	SlogP: 3.93617	Reactive groups: 0

Topological Properties
Globularity: 0.0236118	Sterimol/B1: 2.43756	Sterimol/B2: 3.32504	Sterimol/B3: 4.64683
Sterimol/B4: 6.38779	Sterimol/L: 22.4013

Surface and Volume Properties
Accessible surface: 663.142	Positive charged surface: 467.115	Negative charged surface: 196.027	Volume: 361.875
Hydrophobic surface: 557.569	Hydrophilic surface: 105.573

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.