MMsINC Database Search


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MMsINC code: MMs00594171

Type: Neutral
Formula: C₂₁H₂₆N₂O

SMILES:

Oc1c(cc(cc1C(C)(C)C)-c1[nH]c2c(n1)cccc2)C(C)(C)C

InChI:

InChI=1/C21H26N2O/c1-20(2,3)14-11-13(12-15(18(14)24)21(4,5)6)19-22-16-9-7-8-10-17(16)23-19/h7-12,24H,1-6H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.317 kcal/mol

Physical Properties
Molecular Weight: 322.452 g/mol	logS: -7.54055	SlogP: 5.5305	Reactive groups: 0

Topological Properties
Globularity: 0.0672969	Sterimol/B1: 2.42285	Sterimol/B2: 3.61797	Sterimol/B3: 3.63163
Sterimol/B4: 9.77757	Sterimol/L: 14.3457

Surface and Volume Properties
Accessible surface: 589.123	Positive charged surface: 373.886	Negative charged surface: 215.236	Volume: 343.375
Hydrophobic surface: 443.66	Hydrophilic surface: 145.463

Pharmacophoric Properties
Hydrogen bond donors: 3	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.