MMsINC Database Search


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MMsINC code: MMs00639207

Type: Neutral
Formula: C₂₇H₂₉NO₃

SMILES:

O(Cc1ccc(cc1)C(=O)N1CCC(CC1)Cc1ccccc1)c1ccccc1OC

InChI:

InChI=1/C27H29NO3/c1-30-25-9-5-6-10-26(25)31-20-23-11-13-24(14-12-23)27(29)28-17-15-22(16-18-28)19-21-7-3-2-4-8-21/h2-14,22H,15-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.744 kcal/mol

Physical Properties
Molecular Weight: 415.533 g/mol	logS: -6.06521	SlogP: 5.63547	Reactive groups: 0

Topological Properties
Globularity: 0.0364702	Sterimol/B1: 2.09269	Sterimol/B2: 2.89389	Sterimol/B3: 4.4615
Sterimol/B4: 8.97578	Sterimol/L: 22.5912

Surface and Volume Properties
Accessible surface: 752.069	Positive charged surface: 498.43	Negative charged surface: 253.639	Volume: 421.5
Hydrophobic surface: 703.651	Hydrophilic surface: 48.418

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.