MMsINC Database Search


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MMsINC code: MMs03330032

Type: Neutral
Formula: C₁₇H₂₅NO₂

SMILES:

Oc1c(cc(cc1\C=N\O)C1CCCCC1)C(C)(C)C

InChI:

InChI=1/C17H25NO2/c1-17(2,3)15-10-13(12-7-5-4-6-8-12)9-14(11-18-20)16(15)19/h9-12,19-20H,4-8H2,1-3H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.097 kcal/mol

Physical Properties
Molecular Weight: 275.392 g/mol	logS: -5.49837	SlogP: 4.5455	Reactive groups: 0

Topological Properties
Globularity: 0.111509	Sterimol/B1: 2.20756	Sterimol/B2: 3.64512	Sterimol/B3: 3.65011
Sterimol/B4: 9.73365	Sterimol/L: 13.4727

Surface and Volume Properties
Accessible surface: 532.783	Positive charged surface: 391.613	Negative charged surface: 141.169	Volume: 292.125
Hydrophobic surface: 371.049	Hydrophilic surface: 161.734

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.