MMsINC Database Search


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MMsINC code: MMs03102076

Type: Neutral
Formula: C₂₃H₂₉NO₃

SMILES:

O(C(=O)C1(CCN(CC1)CCOCc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4047 kcal/mol

Physical Properties
Molecular Weight: 367.489 g/mol	logS: -4.26522	SlogP: 4.0665	Reactive groups: 0

Topological Properties
Globularity: 0.102413	Sterimol/B1: 2.33986	Sterimol/B2: 2.68227	Sterimol/B3: 5.83081
Sterimol/B4: 8.7087	Sterimol/L: 17.3358

Surface and Volume Properties
Accessible surface: 680.425	Positive charged surface: 467.288	Negative charged surface: 213.136	Volume: 381.875
Hydrophobic surface: 631.394	Hydrophilic surface: 49.031

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

MMs03102077
PUBCHEM-ZINC04214975