MMsINC Database Search


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MMsINC code: MMs00390050

Type: Neutral
Formula: C₂₇H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)-c3ccccc3)ccc1)cc(cc2)C

InChI:

InChI=1/C27H20N2O2/c1-18-10-15-25-24(16-18)29-27(31-25)22-8-5-9-23(17-22)28-26(30)21-13-11-20(12-14-21)19-6-3-2-4-7-19/h2-17H,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.77 kcal/mol

Physical Properties
Molecular Weight: 404.469 g/mol	logS: -9.57084	SlogP: 6.72252	Reactive groups: 0

Topological Properties
Globularity: 0.0107926	Sterimol/B1: 2.74276	Sterimol/B2: 3.13782	Sterimol/B3: 3.28744
Sterimol/B4: 8.82234	Sterimol/L: 22.8911

Surface and Volume Properties
Accessible surface: 714.841	Positive charged surface: 377.148	Negative charged surface: 325.341	Volume: 397
Hydrophobic surface: 639.067	Hydrophilic surface: 75.774

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.