MMsINC Database Search


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MMsINC code: MMs00361752

Type: Neutral
Formula: C₂₄H₂₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)CN1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H26N2O2/c1-2-28-21-12-10-19(11-13-21)18-25-14-16-26(17-15-25)24(27)23-9-5-7-20-6-3-4-8-22(20)23/h3-13H,2,14-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.613 kcal/mol

Physical Properties
Molecular Weight: 374.484 g/mol	logS: -5.49512	SlogP: 4.4629	Reactive groups: 0

Topological Properties
Globularity: 0.0896387	Sterimol/B1: 2.45478	Sterimol/B2: 4.36574	Sterimol/B3: 4.38059
Sterimol/B4: 8.58078	Sterimol/L: 18.1691

Surface and Volume Properties
Accessible surface: 672.98	Positive charged surface: 444.533	Negative charged surface: 219.174	Volume: 380.25
Hydrophobic surface: 610.496	Hydrophilic surface: 62.484

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

MMs00361753
ASINEX-ZINC04700579