MMsINC Database Search


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MMsINC code: MMs00456431

Type: Neutral
Formula: C₂₁H₃₂N₂O₂

SMILES:

O=C(NC(C(C)C)C(=O)NC1CCCCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C21H32N2O2/c1-15(2)19(23-20(24)17-13-11-16(3)12-14-17)21(25)22-18-9-7-5-4-6-8-10-18/h11-15,18-19H,4-10H2,1-3H3,(H,22,25)(H,23,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.972 kcal/mol

Physical Properties
Molecular Weight: 344.499 g/mol	logS: -5.40983	SlogP: 3.97852	Reactive groups: 0

Topological Properties
Globularity: 0.0681616	Sterimol/B1: 2.34539	Sterimol/B2: 3.47143	Sterimol/B3: 4.28726
Sterimol/B4: 8.13239	Sterimol/L: 18.2026

Surface and Volume Properties
Accessible surface: 636.306	Positive charged surface: 427.831	Negative charged surface: 208.475	Volume: 365
Hydrophobic surface: 550.279	Hydrophilic surface: 86.027

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.