MMsINC Database Search


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MMsINC code: MMs01709299

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O=C(Nc1ccccc1-c1ccccc1)CCNC(=O)Nc1ccccc1

InChI:

InChI=1/C22H21N3O2/c26-21(15-16-23-22(27)24-18-11-5-2-6-12-18)25-20-14-8-7-13-19(20)17-9-3-1-4-10-17/h1-14H,15-16H2,(H,25,26)(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0914 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.73292	SlogP: 4.5039	Reactive groups: 0

Topological Properties
Globularity: 0.0147417	Sterimol/B1: 2.55615	Sterimol/B2: 2.77907	Sterimol/B3: 3.21004
Sterimol/B4: 9.52133	Sterimol/L: 19.6303

Surface and Volume Properties
Accessible surface: 655.399	Positive charged surface: 389.337	Negative charged surface: 262.655	Volume: 356.625
Hydrophobic surface: 559.184	Hydrophilic surface: 96.215

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.