MMsINC Database Search


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MMsINC code: MMs02753146

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O1CC(N(C(=O)c2cc(nc3c2cccc3)-c2cc(OCC)ccc2)C(C1)C)C

InChI:

InChI=1/C24H26N2O3/c1-4-29-19-9-7-8-18(12-19)23-13-21(20-10-5-6-11-22(20)25-23)24(27)26-16(2)14-28-15-17(26)3/h5-13,16-17H,4,14-15H2,1-3H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=237.96 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.73223	SlogP: 4.5499	Reactive groups: 0

Topological Properties
Globularity: 0.0667254	Sterimol/B1: 4.17019	Sterimol/B2: 4.21771	Sterimol/B3: 5.11116
Sterimol/B4: 7.07682	Sterimol/L: 18.2077

Surface and Volume Properties
Accessible surface: 650.092	Positive charged surface: 425.568	Negative charged surface: 217.364	Volume: 382
Hydrophobic surface: 550.134	Hydrophilic surface: 99.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.