MMsINC Database Search


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MMsINC code: MMs00158311

Type: Neutral
Formula: C₂₁H₃₂N₂O₃

SMILES:

O(C)c1c(cccc1OC)CN1CCC(CC1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C21H32N2O3/c1-16-7-13-23(14-8-16)21(24)17-9-11-22(12-10-17)15-18-5-4-6-19(25-2)20(18)26-3/h4-6,16-17H,7-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9704 kcal/mol

Physical Properties
Molecular Weight: 360.498 g/mol	logS: -3.0019	SlogP: 3.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0932216	Sterimol/B1: 3.70345	Sterimol/B2: 4.22502	Sterimol/B3: 4.68177
Sterimol/B4: 6.39037	Sterimol/L: 17.888

Surface and Volume Properties
Accessible surface: 649.611	Positive charged surface: 527.45	Negative charged surface: 122.161	Volume: 371
Hydrophobic surface: 589.592	Hydrophilic surface: 60.019

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

MMs00158312
ASINEX-ZINC00778808