MMsINC Database Search


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MMsINC code: MMs00113086

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C)c1cccc(CN2CCC(CC2)C(=O)NC(CC)C)c1O

InChI:

InChI=1/C18H28N2O3/c1-4-13(2)19-18(22)14-8-10-20(11-9-14)12-15-6-5-7-16(23-3)17(15)21/h5-7,13-14,21H,4,8-12H2,1-3H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3054 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -2.28238	SlogP: 2.7939	Reactive groups: 0

Topological Properties
Globularity: 0.0944781	Sterimol/B1: 3.46944	Sterimol/B2: 4.55882	Sterimol/B3: 4.84039
Sterimol/B4: 4.84156	Sterimol/L: 17.3902

Surface and Volume Properties
Accessible surface: 612.558	Positive charged surface: 472.005	Negative charged surface: 140.553	Volume: 330.75
Hydrophobic surface: 489.35	Hydrophilic surface: 123.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00113087
ASINEX-ZINC00299329