MMsINC Database Search


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MMsINC code: MMs02686852

Type: Neutral
Formula: C₂₁H₃₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CN1CCC(CC1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C21H32N2O2/c1-25-20-10-8-17(9-11-20)16-23-14-12-18(13-15-23)21(24)22-19-6-4-2-3-5-7-19/h8-11,18-19H,2-7,12-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0359 kcal/mol

Physical Properties
Molecular Weight: 344.499 g/mol	logS: -3.7745	SlogP: 4.0126	Reactive groups: 0

Topological Properties
Globularity: 0.0671124	Sterimol/B1: 2.38972	Sterimol/B2: 3.48768	Sterimol/B3: 4.52145
Sterimol/B4: 8.38697	Sterimol/L: 18.3085

Surface and Volume Properties
Accessible surface: 647.308	Positive charged surface: 508.288	Negative charged surface: 139.02	Volume: 360.125
Hydrophobic surface: 597.218	Hydrophilic surface: 50.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02686853
PUBCHEM-ZINC00455482