MMsINC Database Search


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MMsINC code: MMs00351674

Type: Neutral
Formula: C₂₀H₃₂N₂O₃

SMILES:

O(C)c1c(cccc1OC)CN1CCC(CC1)C(=O)N(CCCC)C

InChI:

InChI=1/C20H32N2O3/c1-5-6-12-21(2)20(23)16-10-13-22(14-11-16)15-17-8-7-9-18(24-3)19(17)25-4/h7-9,16H,5-6,10-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7518 kcal/mol

Physical Properties
Molecular Weight: 348.487 g/mol	logS: -2.77673	SlogP: 3.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0780825	Sterimol/B1: 4.03817	Sterimol/B2: 4.4376	Sterimol/B3: 4.46898
Sterimol/B4: 4.75824	Sterimol/L: 19.7165

Surface and Volume Properties
Accessible surface: 660.124	Positive charged surface: 543.231	Negative charged surface: 116.893	Volume: 368.25
Hydrophobic surface: 595.974	Hydrophilic surface: 64.15

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

MMs00351675
ASINEX-ZINC04552729