MMsINC Database Search


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MMsINC code: MMs01055997

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O(C)c1cc2[nH]c(C(O)=O)c(c2cc1)CNCc1ccccc1

InChI:

InChI=1/C18H18N2O3/c1-23-13-7-8-14-15(17(18(21)22)20-16(14)9-13)11-19-10-12-5-3-2-4-6-12/h2-9,19-20H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0465 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.35588	SlogP: 3.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0771938	Sterimol/B1: 2.65796	Sterimol/B2: 3.05344	Sterimol/B3: 4.03584
Sterimol/B4: 9.31265	Sterimol/L: 15.9259

Surface and Volume Properties
Accessible surface: 575.995	Positive charged surface: 368.23	Negative charged surface: 202.636	Volume: 301.125
Hydrophobic surface: 431.478	Hydrophilic surface: 144.517

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.