MMsINC Database Search


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MMsINC code: MMs00280974

Type: Neutral
Formula: C₂₅H₃₄N₂O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(O)c1nc2c(n1C(C)C)cccc2)C(C)(C)C

InChI:

InChI=1/C25H34N2O2/c1-15(2)27-20-12-10-9-11-19(20)26-23(27)21(28)16-13-17(24(3,4)5)22(29)18(14-16)25(6,7)8/h9-15,21,28-29H,1-8H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.951 kcal/mol

Physical Properties
Molecular Weight: 394.559 g/mol	logS: -6.77406	SlogP: 6.1905	Reactive groups: 0

Topological Properties
Globularity: 0.1655	Sterimol/B1: 3.25005	Sterimol/B2: 4.55828	Sterimol/B3: 5.4762
Sterimol/B4: 7.38986	Sterimol/L: 14.6335

Surface and Volume Properties
Accessible surface: 656.713	Positive charged surface: 414.957	Negative charged surface: 241.756	Volume: 412.375
Hydrophobic surface: 460.917	Hydrophilic surface: 195.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.