MMsINC Database Search


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MMsINC code: MMs02011222

Type: Neutral
Formula: C₂₃H₂₅N₃O₃

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)C(=O)c2c3c(n(C)c2C)cccc3)cc1

InChI:

InChI=1/C23H25N3O3/c1-16-21(19-6-4-5-7-20(19)24(16)2)22(27)23(28)26-14-12-25(13-15-26)17-8-10-18(29-3)11-9-17/h4-11H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.19 kcal/mol

Physical Properties
Molecular Weight: 391.471 g/mol	logS: -4.17464	SlogP: 3.38602	Reactive groups: 0

Topological Properties
Globularity: 0.0594891	Sterimol/B1: 2.1732	Sterimol/B2: 3.15681	Sterimol/B3: 5.12018
Sterimol/B4: 8.38081	Sterimol/L: 19.6635

Surface and Volume Properties
Accessible surface: 665.251	Positive charged surface: 447.115	Negative charged surface: 214.227	Volume: 382.625
Hydrophobic surface: 583.242	Hydrophilic surface: 82.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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.