MMsINC Database Search


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MMsINC code: MMs00778830

Type: Neutral
Formula: C₂₄H₃₃N₃O₂

SMILES:

O(C)c1ccccc1CN1CCC(N2CCN(CC2)c2ccccc2OC)CC1

InChI:

InChI=1/C24H33N3O2/c1-28-23-9-5-3-7-20(23)19-25-13-11-21(12-14-25)26-15-17-27(18-16-26)22-8-4-6-10-24(22)29-2/h3-10,21H,11-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.943 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -3.67795	SlogP: 3.7568	Reactive groups: 0

Topological Properties
Globularity: 0.101826	Sterimol/B1: 2.42401	Sterimol/B2: 4.37	Sterimol/B3: 6.15715
Sterimol/B4: 7.35898	Sterimol/L: 18.3176

Surface and Volume Properties
Accessible surface: 711.099	Positive charged surface: 572.327	Negative charged surface: 138.772	Volume: 409.5
Hydrophobic surface: 685.402	Hydrophilic surface: 25.697

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00778831
CHEMBRIDGE-ZINC04703448