MMsINC Database Search


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MMsINC code: MMs00066084

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1c2c(-c3c(C1=O)c(nc1CCC(Cc13)C)N)cccc2OC

InChI:

InChI=1/C18H18N2O3/c1-9-6-7-12-11(8-9)14-10-4-3-5-13(22-2)16(10)23-18(21)15(14)17(19)20-12/h3-5,9H,6-8H2,1-2H3,(H2,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.427 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.11997	SlogP: 2.99674	Reactive groups: 0

Topological Properties
Globularity: 0.0290471	Sterimol/B1: 2.08439	Sterimol/B2: 2.77417	Sterimol/B3: 3.13795
Sterimol/B4: 9.34447	Sterimol/L: 14.7802

Surface and Volume Properties
Accessible surface: 513.913	Positive charged surface: 365.232	Negative charged surface: 139.491	Volume: 285.875
Hydrophobic surface: 357.012	Hydrophilic surface: 156.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.