MMsINC Database Search


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MMsINC code: MMs03346303

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C(NNC(=O)CCC(=O)N1CCCc2c1cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O3/c1-15-8-10-17(11-9-15)21(27)23-22-19(25)12-13-20(26)24-14-4-6-16-5-2-3-7-18(16)24/h2-3,5,7-11H,4,6,12-14H2,1H3,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.593 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.32934	SlogP: 2.51559	Reactive groups: 0

Topological Properties
Globularity: 0.00786866	Sterimol/B1: 2.90491	Sterimol/B2: 3.0906	Sterimol/B3: 3.82469
Sterimol/B4: 5.95211	Sterimol/L: 22.0059

Surface and Volume Properties
Accessible surface: 660.27	Positive charged surface: 407.617	Negative charged surface: 252.653	Volume: 354.125
Hydrophobic surface: 539.183	Hydrophilic surface: 121.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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.