MMsINC Database Search


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MMsINC code: MMs02956851

Type: Neutral
Formula: C₃₀H₂₄N₂O₂

SMILES:

O(c1ccc(cc1)-c1ccccc1)c1nc(cc(n1)-c1ccc(OC)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C30H24N2O2/c1-21-8-10-24(11-9-21)28-20-29(25-14-16-26(33-2)17-15-25)32-30(31-28)34-27-18-12-23(13-19-27)22-6-4-3-5-7-22/h3-20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.168 kcal/mol

Physical Properties
Molecular Weight: 444.534 g/mol	logS: -10.4132	SlogP: 7.58692	Reactive groups: 0

Topological Properties
Globularity: 0.0341297	Sterimol/B1: 3.25406	Sterimol/B2: 3.55077	Sterimol/B3: 3.78834
Sterimol/B4: 11.3669	Sterimol/L: 21.4323

Surface and Volume Properties
Accessible surface: 781.592	Positive charged surface: 431.174	Negative charged surface: 329.517	Volume: 444.5
Hydrophobic surface: 738.717	Hydrophilic surface: 42.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.