MMsINC Database Search


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MMsINC code: MMs03211467

Type: Neutral
Formula: C₂₇H₂₅NO₂

SMILES:

O1c2cc(N(CC)CC)ccc2C=CC12Oc1c(C=C2c2ccccc2)cccc1

InChI:

InChI=1/C27H25NO2/c1-3-28(4-2)23-15-14-21-16-17-27(30-26(21)19-23)24(20-10-6-5-7-11-20)18-22-12-8-9-13-25(22)29-27/h5-19H,3-4H2,1-2H3/t27-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.21 kcal/mol

Physical Properties
Molecular Weight: 395.502 g/mol	logS: -6.9517	SlogP: 6.2679	Reactive groups: 0

Topological Properties
Globularity: 0.10768	Sterimol/B1: 3.07529	Sterimol/B2: 3.46381	Sterimol/B3: 4.78832
Sterimol/B4: 7.09748	Sterimol/L: 17.4811

Surface and Volume Properties
Accessible surface: 605.209	Positive charged surface: 385.609	Negative charged surface: 219.6	Volume: 397.875
Hydrophobic surface: 528.369	Hydrophilic surface: 76.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.