MMsINC Database Search


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MMsINC code: MMs01812557

Type: Neutral
Formula: C₂₄H₃₃NO

SMILES:

O1CCC(CC1C(C)C)(CCNCc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H33NO/c1-19(2)23-17-24(14-16-26-23,22-11-9-20(3)10-12-22)13-15-25-18-21-7-5-4-6-8-21/h4-12,19,23,25H,13-18H2,1-3H3/t23-,24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.34 kcal/mol

Physical Properties
Molecular Weight: 351.534 g/mol	logS: -4.80533	SlogP: 5.51412	Reactive groups: 0

Topological Properties
Globularity: 0.0997908	Sterimol/B1: 1.969	Sterimol/B2: 3.51414	Sterimol/B3: 4.77988
Sterimol/B4: 10.3435	Sterimol/L: 18.2796

Surface and Volume Properties
Accessible surface: 672.9	Positive charged surface: 464.165	Negative charged surface: 208.735	Volume: 384.875
Hydrophobic surface: 609.403	Hydrophilic surface: 63.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01812558
IBS-ZINC02238574