MMsINC Database Search


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MMsINC code: MMs00701069

Type: Neutral
Formula: C₂₇H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cccc(NC(=O)c3cc4c(cc3)cccc4)c1C)cc(cc2C)C

InChI:

InChI=1/C27H22N2O2/c1-16-13-17(2)25-24(14-16)29-27(31-25)22-9-6-10-23(18(22)3)28-26(30)21-12-11-19-7-4-5-8-20(19)15-21/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)=120.827 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -9.34328	SlogP: 6.82556	Reactive groups: 0

Topological Properties
Globularity: 0.0336928	Sterimol/B1: 2.42672	Sterimol/B2: 4.60066	Sterimol/B3: 5.71733
Sterimol/B4: 6.35893	Sterimol/L: 21.9641

Surface and Volume Properties
Accessible surface: 703.767	Positive charged surface: 392.816	Negative charged surface: 300.809	Volume: 401.375
Hydrophobic surface: 639.805	Hydrophilic surface: 63.962

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.