MMsINC Database Search


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MMsINC code: MMs00788265

Type: Neutral
Formula: C₂₃H₂₁N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)CCCc1ccccc1

InChI:

InChI=1/C23H21N3O/c27-23(11-6-9-18-7-2-1-3-8-18)24-20-14-12-19(13-15-20)21-17-26-16-5-4-10-22(26)25-21/h1-5,7-8,10,12-17H,6,9,11H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3991 kcal/mol

Physical Properties
Molecular Weight: 355.441 g/mol	logS: -5.4395	SlogP: 5.00897	Reactive groups: 0

Topological Properties
Globularity: 0.022933	Sterimol/B1: 2.42367	Sterimol/B2: 3.45759	Sterimol/B3: 4.09659
Sterimol/B4: 7.09377	Sterimol/L: 21.9681

Surface and Volume Properties
Accessible surface: 674.174	Positive charged surface: 388.63	Negative charged surface: 285.544	Volume: 360.75
Hydrophobic surface: 602.691	Hydrophilic surface: 71.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.