MMsINC Database Search


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MMsINC code: MMs02870472

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cc(cc2C)C)c(c1)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C27H26N2O2/c1-16-9-17(2)12-21(11-16)28-27(30)24-15-25(20-7-6-8-22(14-20)31-5)29-26-19(4)10-18(3)13-23(24)26/h6-15H,1-5H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.591 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.9712	SlogP: 6.39638	Reactive groups: 0

Topological Properties
Globularity: 0.0333162	Sterimol/B1: 2.31427	Sterimol/B2: 5.40122	Sterimol/B3: 6.41077
Sterimol/B4: 7.55857	Sterimol/L: 18.9033

Surface and Volume Properties
Accessible surface: 729.431	Positive charged surface: 453.338	Negative charged surface: 266.092	Volume: 416.5
Hydrophobic surface: 674.932	Hydrophilic surface: 54.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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.