MMsINC Database Search


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MMsINC code: MMs01519191

Type: Neutral
Formula: C₂₁H₂₉N₃O₃

SMILES:

O=C1N(CC(=O)N(Cc2ccccc2)C(C)C)C(=O)NC12CCC(CC2)C

InChI:

InChI=1/C21H29N3O3/c1-15(2)23(13-17-7-5-4-6-8-17)18(25)14-24-19(26)21(22-20(24)27)11-9-16(3)10-12-21/h4-8,15-16H,9-14H2,1-3H3,(H,22,27)/t16-,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7509 kcal/mol

Physical Properties
Molecular Weight: 371.481 g/mol	logS: -4.50975	SlogP: 3.1907	Reactive groups: 0

Topological Properties
Globularity: 0.0662211	Sterimol/B1: 3.52545	Sterimol/B2: 3.99978	Sterimol/B3: 5.36361
Sterimol/B4: 5.99949	Sterimol/L: 16.9318

Surface and Volume Properties
Accessible surface: 630.733	Positive charged surface: 416.041	Negative charged surface: 214.692	Volume: 368.75
Hydrophobic surface: 471.568	Hydrophilic surface: 159.165

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.