MMsINC Database Search


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MMsINC code: MMs01957888

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(NCC3)c2c(N(C)C1=O)cccc2

InChI:

InChI=1/C20H19N3O2/c1-23-17-6-4-3-5-15(17)20(19(23)24)18-13(9-10-21-20)14-11-12(25-2)7-8-16(14)22-18/h3-8,11,21-22H,9-10H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.376 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -3.81529	SlogP: 2.85367	Reactive groups: 0

Topological Properties
Globularity: 0.145639	Sterimol/B1: 2.35535	Sterimol/B2: 4.68029	Sterimol/B3: 5.37279
Sterimol/B4: 7.13106	Sterimol/L: 15.6627

Surface and Volume Properties
Accessible surface: 563.44	Positive charged surface: 400.748	Negative charged surface: 157.373	Volume: 318.25
Hydrophobic surface: 492.744	Hydrophilic surface: 70.696

Pharmacophoric Properties
Hydrogen bond donors: 2	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.