MMsINC Database Search


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MMsINC code: MMs00915025

Type: Neutral
Formula: C₂₄H₂₇NO₂

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)C1CCCCC1)c1ccccc1

InChI:

InChI=1/C24H27NO2/c26-24(19-10-3-1-4-11-19)22-18-25(23-15-8-7-14-21(22)23)16-9-17-27-20-12-5-2-6-13-20/h2,5-8,12-15,18-19H,1,3-4,9-11,16-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6726 kcal/mol

Physical Properties
Molecular Weight: 361.485 g/mol	logS: -5.77471	SlogP: 6.1398	Reactive groups: 0

Topological Properties
Globularity: 0.0593828	Sterimol/B1: 3.47705	Sterimol/B2: 3.74986	Sterimol/B3: 4.05333
Sterimol/B4: 9.24222	Sterimol/L: 18.7692

Surface and Volume Properties
Accessible surface: 683.915	Positive charged surface: 431.7	Negative charged surface: 245.729	Volume: 373.5
Hydrophobic surface: 646.795	Hydrophilic surface: 37.12

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.