MMsINC Database Search


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MMsINC code: MMs00567829

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O=C(C(=O)Nc1c(cccc1C)C)c1c2c(n(c1)CCCCC)cccc2

InChI:

InChI=1/C23H26N2O2/c1-4-5-8-14-25-15-19(18-12-6-7-13-20(18)25)22(26)23(27)24-21-16(2)10-9-11-17(21)3/h6-7,9-13,15H,4-5,8,14H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.532 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.75049	SlogP: 5.53614	Reactive groups: 0

Topological Properties
Globularity: 0.0891256	Sterimol/B1: 2.29077	Sterimol/B2: 3.95467	Sterimol/B3: 5.41712
Sterimol/B4: 10.8272	Sterimol/L: 17.0178

Surface and Volume Properties
Accessible surface: 672.845	Positive charged surface: 418.511	Negative charged surface: 248.935	Volume: 373.875
Hydrophobic surface: 585.617	Hydrophilic surface: 87.228

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