MMsINC Database Search


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MMsINC code: MMs00239814

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(NCc1ccccc1)c1cccnc1Nc1cc2CCCc2cc1

InChI:

InChI=1/C22H21N3O/c26-22(24-15-16-6-2-1-3-7-16)20-10-5-13-23-21(20)25-19-12-11-17-8-4-9-18(17)14-19/h1-3,5-7,10-14H,4,8-9,15H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3412 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.33337	SlogP: 4.51024	Reactive groups: 0

Topological Properties
Globularity: 0.0366685	Sterimol/B1: 3.60013	Sterimol/B2: 3.74956	Sterimol/B3: 3.82931
Sterimol/B4: 6.56386	Sterimol/L: 19.9119

Surface and Volume Properties
Accessible surface: 636.48	Positive charged surface: 416.582	Negative charged surface: 219.897	Volume: 344.125
Hydrophobic surface: 580.148	Hydrophilic surface: 56.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.