MMsINC Database Search


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MMsINC code: MMs00902080

Type: Neutral
Formula: C₂₈H₂₄N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NCc3cc(ccc3O)Cc3ccccc3)cc1)cc(cc2)C

InChI:

InChI=1/C28H24N2O2/c1-19-7-14-27-25(15-19)30-28(32-27)22-9-11-24(12-10-22)29-18-23-17-21(8-13-26(23)31)16-20-5-3-2-4-6-20/h2-15,17,29,31H,16,18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.138 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -8.49326	SlogP: 6.97809	Reactive groups: 0

Topological Properties
Globularity: 0.0232216	Sterimol/B1: 3.49437	Sterimol/B2: 3.70995	Sterimol/B3: 4.30871
Sterimol/B4: 6.78374	Sterimol/L: 23.7058

Surface and Volume Properties
Accessible surface: 763.146	Positive charged surface: 449.929	Negative charged surface: 313.217	Volume: 421.375
Hydrophobic surface: 669.509	Hydrophilic surface: 93.637

Pharmacophoric Properties
Hydrogen bond donors: 2	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.