MMsINC Database Search


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MMsINC code: MMs02964400

Type: Neutral
Formula: C₂₈H₃₂N₂O₂

SMILES:

O(C)c1ccccc1-c1nc2c(n1-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)cccc2

InChI:

InChI=1/C28H32N2O2/c1-27(2,3)20-16-18(17-21(25(20)31)28(4,5)6)30-23-14-10-9-13-22(23)29-26(30)19-12-8-11-15-24(19)32-7/h8-17,31H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.933 kcal/mol

Physical Properties
Molecular Weight: 428.576 g/mol	logS: -9.3088	SlogP: 7.0017	Reactive groups: 0

Topological Properties
Globularity: 0.309395	Sterimol/B1: 3.12893	Sterimol/B2: 4.99004	Sterimol/B3: 6.88764
Sterimol/B4: 8.33911	Sterimol/L: 14.8113

Surface and Volume Properties
Accessible surface: 693.262	Positive charged surface: 458.869	Negative charged surface: 234.393	Volume: 442.5
Hydrophobic surface: 563.054	Hydrophilic surface: 130.208

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.