MMsINC Database Search


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MMsINC code: MMs02121923

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)C(N1Cc2c(cccc2)C1=O)CCO

InChI:

InChI=1/C18H19NO3/c1-22-15-8-6-13(7-9-15)17(10-11-20)19-12-14-4-2-3-5-16(14)18(19)21/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2303 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.36493	SlogP: 3.1366	Reactive groups: 0

Topological Properties
Globularity: 0.161345	Sterimol/B1: 2.7825	Sterimol/B2: 2.93938	Sterimol/B3: 4.81159
Sterimol/B4: 8.25195	Sterimol/L: 14.4982

Surface and Volume Properties
Accessible surface: 541.875	Positive charged surface: 368.242	Negative charged surface: 173.634	Volume: 293.125
Hydrophobic surface: 457.991	Hydrophilic surface: 83.884

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.