MMsINC Database Search


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MMsINC code: MMs00990076

Type: Neutral
Formula: C₂₄H₃₁N₃O₃

SMILES:

O(CCCC)c1c2N(C)C(=O)C(=Nc2c(OCCCC)cc1)c1ccccc1NC

InChI:

InChI=1/C24H31N3O3/c1-5-7-15-29-19-13-14-20(30-16-8-6-2)23-22(19)26-21(24(28)27(23)4)17-11-9-10-12-18(17)25-3/h9-14,25H,5-8,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.553 kcal/mol

Physical Properties
Molecular Weight: 409.53 g/mol	logS: -5.83898	SlogP: 5.1833	Reactive groups: 0

Topological Properties
Globularity: 0.0744062	Sterimol/B1: 2.56592	Sterimol/B2: 4.37459	Sterimol/B3: 4.67474
Sterimol/B4: 13.239	Sterimol/L: 17.8681

Surface and Volume Properties
Accessible surface: 754.383	Positive charged surface: 574.395	Negative charged surface: 179.988	Volume: 417.625
Hydrophobic surface: 662.711	Hydrophilic surface: 91.672

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.