MMsINC Database Search


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MMsINC code: MMs02201378

Type: Neutral
Formula: C₂₃H₂₉N₃O₃

SMILES:

O(CCCC)c1c2N(C)C(=O)C(=Nc2c(OCCCC)cc1)c1ccccc1N

InChI:

InChI=1/C23H29N3O3/c1-4-6-14-28-18-12-13-19(29-15-7-5-2)22-21(18)25-20(23(27)26(22)3)16-10-8-9-11-17(16)24/h8-13H,4-7,14-15,24H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.889 kcal/mol

Physical Properties
Molecular Weight: 395.503 g/mol	logS: -5.7634	SlogP: 4.7238	Reactive groups: 0

Topological Properties
Globularity: 0.0465346	Sterimol/B1: 2.56506	Sterimol/B2: 3.73073	Sterimol/B3: 3.92261
Sterimol/B4: 12.4486	Sterimol/L: 17.6739

Surface and Volume Properties
Accessible surface: 724.163	Positive charged surface: 531.967	Negative charged surface: 192.196	Volume: 398.375
Hydrophobic surface: 594.388	Hydrophilic surface: 129.775

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.