MMsINC Database Search


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MMsINC code: MMs02996841

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=N\c1ccc(O)cc1)C(C)(C)C

InChI:

InChI=1/C21H27NO2/c1-20(2,3)17-11-14(12-18(19(17)24)21(4,5)6)13-22-15-7-9-16(23)10-8-15/h7-13,23-24H,1-6H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.851 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -5.99798	SlogP: 5.4434	Reactive groups: 0

Topological Properties
Globularity: 0.0729366	Sterimol/B1: 2.30063	Sterimol/B2: 3.55102	Sterimol/B3: 3.95148
Sterimol/B4: 9.7109	Sterimol/L: 15.8671

Surface and Volume Properties
Accessible surface: 612.402	Positive charged surface: 398.182	Negative charged surface: 214.219	Volume: 345
Hydrophobic surface: 432.262	Hydrophilic surface: 180.14

Pharmacophoric Properties
Hydrogen bond donors: 2	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.