MMsINC Database Search


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MMsINC code: MMs02056825

Type: Neutral
Formula: C₂₇H₂₅NO₃

SMILES:

O1c2c(cccc2)C(=O)CC12CCN(CC2)C(=O)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C27H25NO3/c29-24-19-27(31-25-9-5-4-8-23(24)25)14-16-28(17-15-27)26(30)18-20-10-12-22(13-11-20)21-6-2-1-3-7-21/h1-13H,14-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.912 kcal/mol

Physical Properties
Molecular Weight: 411.501 g/mol	logS: -6.64564	SlogP: 4.92267	Reactive groups: 0

Topological Properties
Globularity: 0.0407153	Sterimol/B1: 3.45046	Sterimol/B2: 4.16468	Sterimol/B3: 4.5227
Sterimol/B4: 4.96201	Sterimol/L: 21.7844

Surface and Volume Properties
Accessible surface: 694.013	Positive charged surface: 395.445	Negative charged surface: 287.497	Volume: 404
Hydrophobic surface: 628.67	Hydrophilic surface: 65.343

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: 0

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Ions/Tautomers related molecules: no related molecules available.