MMsINC Database Search


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MMsINC code: MMs01812555

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)=92.2192 kcal/mol

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

Topological Properties
Globularity: 0.155182	Sterimol/B1: 2.09461	Sterimol/B2: 2.94262	Sterimol/B3: 5.68969
Sterimol/B4: 12.4262	Sterimol/L: 15.512

Surface and Volume Properties
Accessible surface: 673.26	Positive charged surface: 459.99	Negative charged surface: 213.27	Volume: 382.25
Hydrophobic surface: 612.508	Hydrophilic surface: 60.752

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

MMs01812556
IBS-ZINC02238573