MMsINC Database Search


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MMsINC code: MMs03155832

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O(c1cc2cc(n(c2cc1)C)C(=O)N1CCC(CC1)C(=O)N)c1ccccc1

InChI:

InChI=1/C22H23N3O3/c1-24-19-8-7-18(28-17-5-3-2-4-6-17)13-16(19)14-20(24)22(27)25-11-9-15(10-12-25)21(23)26/h2-8,13-15H,9-12H2,1H3,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.933 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.13198	SlogP: 3.6673	Reactive groups: 0

Topological Properties
Globularity: 0.0742183	Sterimol/B1: 2.07201	Sterimol/B2: 3.33003	Sterimol/B3: 4.55539
Sterimol/B4: 8.71002	Sterimol/L: 18.2028

Surface and Volume Properties
Accessible surface: 646.247	Positive charged surface: 422.895	Negative charged surface: 218.612	Volume: 362.875
Hydrophobic surface: 514.873	Hydrophilic surface: 131.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.