MMsINC Database Search


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MMsINC code: MMs02914599

Type: Neutral
Formula: C₂₇H₂₆N₂O

SMILES:

O=C(Nc1c(cccc1C)CC)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C27H26N2O/c1-5-20-10-8-9-18(3)25(20)29-27(30)24-19(4)26(21-15-13-17(2)14-16-21)28-23-12-7-6-11-22(23)24/h6-16H,5H2,1-4H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.312 kcal/mol

Physical Properties
Molecular Weight: 394.518 g/mol	logS: -7.80914	SlogP: 6.64173	Reactive groups: 0

Topological Properties
Globularity: 0.0621905	Sterimol/B1: 2.19146	Sterimol/B2: 2.97657	Sterimol/B3: 4.49084
Sterimol/B4: 11.0761	Sterimol/L: 17.5291

Surface and Volume Properties
Accessible surface: 666.656	Positive charged surface: 381.09	Negative charged surface: 278.621	Volume: 402.875
Hydrophobic surface: 610.711	Hydrophilic surface: 55.945

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.