MMsINC Database Search


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MMsINC code: MMs01859521

Type: Neutral
Formula: C₂₇H₂₂N₂O₂

SMILES:

Oc1c2c(ccc1C=1NN(C(=O)c3ccc(cc3)C)C(C=1)c1ccccc1)cccc2

InChI:

InChI=1/C27H22N2O2/c1-18-11-13-21(14-12-18)27(31)29-25(20-8-3-2-4-9-20)17-24(28-29)23-16-15-19-7-5-6-10-22(19)26(23)30/h2-17,25,28,30H,1H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.901 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -7.36817	SlogP: 5.69212	Reactive groups: 0

Topological Properties
Globularity: 0.0656301	Sterimol/B1: 2.26421	Sterimol/B2: 3.97747	Sterimol/B3: 4.21194
Sterimol/B4: 12.3042	Sterimol/L: 16.9779

Surface and Volume Properties
Accessible surface: 688.444	Positive charged surface: 379.94	Negative charged surface: 299.308	Volume: 402
Hydrophobic surface: 621.664	Hydrophilic surface: 66.78

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.