MMsINC Database Search


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MMsINC code: MMs00745163

Type: Neutral
Formula: C₂₇H₂₂N₂O₂

SMILES:

o1c2cc(C)c(cc2nc1-c1cccc(NC(=O)c2c3c(ccc2)cccc3)c1C)C

InChI:

InChI=1/C27H22N2O2/c1-16-14-24-25(15-17(16)2)31-27(29-24)20-11-7-13-23(18(20)3)28-26(30)22-12-6-9-19-8-4-5-10-21(19)22/h4-15H,1-3H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.538 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -9.65673	SlogP: 6.82556	Reactive groups: 0

Topological Properties
Globularity: 0.0336516	Sterimol/B1: 2.42553	Sterimol/B2: 5.08425	Sterimol/B3: 5.2277
Sterimol/B4: 5.68514	Sterimol/L: 20.9644

Surface and Volume Properties
Accessible surface: 700.205	Positive charged surface: 385.856	Negative charged surface: 303.535	Volume: 401.5
Hydrophobic surface: 644.835	Hydrophilic surface: 55.37

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: 0

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Ions/Tautomers related molecules: no related molecules available.