MMsINC Database Search


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MMsINC code: MMs01182019

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)Cc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C23H21N3O3/c1-16-4-9-21-20(11-16)26(22(27)15-29-21)14-17-5-7-19(8-6-17)23(28)25-13-18-3-2-10-24-12-18/h2-12H,13-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.421 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.57791	SlogP: 3.77842	Reactive groups: 0

Topological Properties
Globularity: 0.0907607	Sterimol/B1: 2.3362	Sterimol/B2: 2.50793	Sterimol/B3: 5.59138
Sterimol/B4: 9.24724	Sterimol/L: 16.6372

Surface and Volume Properties
Accessible surface: 662.655	Positive charged surface: 423.956	Negative charged surface: 238.699	Volume: 371.875
Hydrophobic surface: 549.038	Hydrophilic surface: 113.617

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.