MMsINC Database Search


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MMsINC code: MMs00694213

Type: Neutral
Formula: C₂₁H₃₂N₂O₃

SMILES:

O(C)c1c(cccc1OC)CN1CC(CCC1)C(=O)N1CCCCCC1

InChI:

InChI=1/C21H32N2O3/c1-25-19-11-7-9-17(20(19)26-2)15-22-12-8-10-18(16-22)21(24)23-13-5-3-4-6-14-23/h7,9,11,18H,3-6,8,10,12-16H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6104 kcal/mol

Physical Properties
Molecular Weight: 360.498 g/mol	logS: -2.68845	SlogP: 3.5848	Reactive groups: 0

Topological Properties
Globularity: 0.0804969	Sterimol/B1: 2.52522	Sterimol/B2: 3.94765	Sterimol/B3: 4.24085
Sterimol/B4: 6.60117	Sterimol/L: 17.808

Surface and Volume Properties
Accessible surface: 625.207	Positive charged surface: 503.084	Negative charged surface: 122.123	Volume: 370.125
Hydrophobic surface: 583.936	Hydrophilic surface: 41.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00694214
CHEMBRIDGE-ZINC01458190