MMsINC Database Search


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MMsINC code: MMs00966559

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O=C1N(C(Nc2ccccc2C(OCC)=O)c2c1cccc2)c1ncc(cc1)C

InChI:

InChI=1/C23H21N3O3/c1-3-29-23(28)18-10-6-7-11-19(18)25-21-16-8-4-5-9-17(16)22(27)26(21)20-13-12-15(2)14-24-20/h4-14,21,25H,3H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.982 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.76534	SlogP: 4.43332	Reactive groups: 0

Topological Properties
Globularity: 0.34368	Sterimol/B1: 2.44391	Sterimol/B2: 3.04287	Sterimol/B3: 7.87932
Sterimol/B4: 10.5217	Sterimol/L: 14.4898

Surface and Volume Properties
Accessible surface: 658.916	Positive charged surface: 415.174	Negative charged surface: 243.742	Volume: 371.125
Hydrophobic surface: 551.65	Hydrophilic surface: 107.266

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.