MMsINC Database Search


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MMsINC code: MMs01641108

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C(N1CCN(CC1)C(=O)CNC(=O)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23N3O3/c25-19(15-17-7-3-1-4-8-17)22-16-20(26)23-11-13-24(14-12-23)21(27)18-9-5-2-6-10-18/h1-10H,11-16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.22 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.64238	SlogP: 1.32987	Reactive groups: 0

Topological Properties
Globularity: 0.0423015	Sterimol/B1: 3.50253	Sterimol/B2: 3.56014	Sterimol/B3: 3.74964
Sterimol/B4: 7.36531	Sterimol/L: 19.0818

Surface and Volume Properties
Accessible surface: 654.92	Positive charged surface: 422.108	Negative charged surface: 232.812	Volume: 357.625
Hydrophobic surface: 545.001	Hydrophilic surface: 109.919

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.