MMsINC Database Search


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MMsINC code: MMs02224737

Type: Neutral
Formula: C₂₇H₂₉N₃O

SMILES:

OC(Cc1cc2c(nc1)cccc2)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C27H29N3O/c1-29(2)24-13-9-22(10-14-24)27(31,23-11-15-25(16-12-23)30(3)4)18-20-17-21-7-5-6-8-26(21)28-19-20/h5-17,19,31H,18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.005 kcal/mol

Physical Properties
Molecular Weight: 411.549 g/mol	logS: -5.19653	SlogP: 5.15687	Reactive groups: 0

Topological Properties
Globularity: 0.119164	Sterimol/B1: 2.5946	Sterimol/B2: 4.83247	Sterimol/B3: 5.3328
Sterimol/B4: 8.16059	Sterimol/L: 18.4004

Surface and Volume Properties
Accessible surface: 707.167	Positive charged surface: 520.327	Negative charged surface: 182.095	Volume: 426.625
Hydrophobic surface: 667.748	Hydrophilic surface: 39.419

Pharmacophoric Properties
Hydrogen bond donors: 1	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.