MMsINC Database Search


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MMsINC code: MMs00891707

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1cc(NC(=O)N(Cc2ccc(cc2)C)Cc2cccnc2)ccc1

InChI:

InChI=1/C22H23N3O2/c1-17-8-10-18(11-9-17)15-25(16-19-5-4-12-23-14-19)22(26)24-20-6-3-7-21(13-20)27-2/h3-14H,15-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0022 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -4.12416	SlogP: 5.16572	Reactive groups: 0

Topological Properties
Globularity: 0.110179	Sterimol/B1: 2.43026	Sterimol/B2: 3.91245	Sterimol/B3: 4.50145
Sterimol/B4: 11.1133	Sterimol/L: 16.1816

Surface and Volume Properties
Accessible surface: 649.511	Positive charged surface: 436.413	Negative charged surface: 213.098	Volume: 366.375
Hydrophobic surface: 591.739	Hydrophilic surface: 57.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.