MMsINC Database Search


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MMsINC code: MMs00738622

Type: Neutral
Formula: C₂₉H₃₂N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(=O)c1nc2c(n1Cc1ccccc1)cccc2)C(C)(C)C

InChI:

InChI=1/C29H32N2O2/c1-28(2,3)21-16-20(17-22(26(21)33)29(4,5)6)25(32)27-30-23-14-10-11-15-24(23)31(27)18-19-12-8-7-9-13-19/h7-17,33H,18H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.187 kcal/mol

Physical Properties
Molecular Weight: 440.587 g/mol	logS: -8.42143	SlogP: 6.8826	Reactive groups: 0

Topological Properties
Globularity: 0.0935516	Sterimol/B1: 2.35305	Sterimol/B2: 3.0005	Sterimol/B3: 5.10177
Sterimol/B4: 9.8209	Sterimol/L: 15.5237

Surface and Volume Properties
Accessible surface: 722.665	Positive charged surface: 441.07	Negative charged surface: 281.595	Volume: 453.875
Hydrophobic surface: 579.393	Hydrophilic surface: 143.272

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.