MMsINC Database Search


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MMsINC code: MMs00206033

Type: Neutral
Formula: C₂₃H₂₉N₃O₄

SMILES:

O(CC)c1cc(NC(=O)c2ccncc2)c(OCC)cc1NC(=O)C1CCCCC1

InChI:

InChI=1/C23H29N3O4/c1-3-29-20-15-19(26-23(28)17-10-12-24-13-11-17)21(30-4-2)14-18(20)25-22(27)16-8-6-5-7-9-16/h10-16H,3-9H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.955 kcal/mol

Physical Properties
Molecular Weight: 411.502 g/mol	logS: -4.90852	SlogP: 4.6501	Reactive groups: 0

Topological Properties
Globularity: 0.0345063	Sterimol/B1: 2.25848	Sterimol/B2: 3.12229	Sterimol/B3: 3.7545
Sterimol/B4: 12.2676	Sterimol/L: 20.0222

Surface and Volume Properties
Accessible surface: 737.753	Positive charged surface: 562.99	Negative charged surface: 174.763	Volume: 401.5
Hydrophobic surface: 615.348	Hydrophilic surface: 122.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.