MMsINC Database Search


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MMsINC code: MMs02413640

Type: Neutral
Formula: C₂₁H₂₉NO

SMILES:

O=C1CCC2(C3C(C4CCC(CC#N)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C21H29NO/c1-20-11-8-19-17(18(20)6-4-14(20)9-12-22)5-3-15-13-16(23)7-10-21(15,19)2/h13-14,17-19H,3-11H2,1-2H3/t14-,17+,18+,19+,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.207 kcal/mol

Physical Properties
Molecular Weight: 311.469 g/mol	logS: -6.88293	SlogP: 5.04818	Reactive groups: 1

Topological Properties
Globularity: 0.135933	Sterimol/B1: 2.55019	Sterimol/B2: 3.51924	Sterimol/B3: 4.87602
Sterimol/B4: 5.12374	Sterimol/L: 16.6275

Surface and Volume Properties
Accessible surface: 518.732	Positive charged surface: 343.946	Negative charged surface: 174.787	Volume: 323.75
Hydrophobic surface: 375.18	Hydrophilic surface: 143.552

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.