MMsINC Database Search


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MMsINC code: MMs01181832

Type: Neutral
Formula: C₂₅H₃₀N₂O₄

SMILES:

o1c(ccc1CN(Cc1ccc(OCC)cc1)Cc1ccccc1)C(=O)NCCOC

InChI:

InChI=1/C25H30N2O4/c1-3-30-22-11-9-21(10-12-22)18-27(17-20-7-5-4-6-8-20)19-23-13-14-24(31-23)25(28)26-15-16-29-2/h4-14H,3,15-19H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0143 kcal/mol

Physical Properties
Molecular Weight: 422.525 g/mol	logS: -5.36298	SlogP: 5.0561	Reactive groups: 0

Topological Properties
Globularity: 0.30334	Sterimol/B1: 2.56075	Sterimol/B2: 5.16305	Sterimol/B3: 7.06451
Sterimol/B4: 9.97956	Sterimol/L: 17.0523

Surface and Volume Properties
Accessible surface: 778.72	Positive charged surface: 547.304	Negative charged surface: 231.416	Volume: 429.5
Hydrophobic surface: 675.24	Hydrophilic surface: 103.48

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: 0

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Ions/Tautomers related molecules

MMs01181833
COMGENEX-ZINC06687494