MMsINC Database Search


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MMsINC code: MMs01164792

Type: Neutral
Formula: C₁₈H₃₀N₂O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CC(C)C)CCC(=O)NC(CC)C

InChI:

InChI=1/C18H30N2O3/c1-7-13(4)19-17(21)8-9-20(11-12(2)3)18(22)16-10-14(5)23-15(16)6/h10,12-13H,7-9,11H2,1-6H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.727 kcal/mol

Physical Properties
Molecular Weight: 322.449 g/mol	logS: -3.29188	SlogP: 3.29944	Reactive groups: 0

Topological Properties
Globularity: 0.182418	Sterimol/B1: 2.69029	Sterimol/B2: 3.95082	Sterimol/B3: 4.99169
Sterimol/B4: 9.83826	Sterimol/L: 14.5044

Surface and Volume Properties
Accessible surface: 623.81	Positive charged surface: 417.224	Negative charged surface: 206.587	Volume: 345
Hydrophobic surface: 477.812	Hydrophilic surface: 145.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.