MMsINC Database Search


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MMsINC code: MMs00276317

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(CCCn1c2c(nc1-c1ccc(N)cc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H21N3O/c23-18-13-11-17(12-14-18)22-24-20-9-4-5-10-21(20)25(22)15-6-16-26-19-7-2-1-3-8-19/h1-5,7-14H,6,15-16,23H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6502 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -6.15162	SlogP: 5.021	Reactive groups: 0

Topological Properties
Globularity: 0.0546773	Sterimol/B1: 3.48764	Sterimol/B2: 4.11071	Sterimol/B3: 6.59458
Sterimol/B4: 7.9093	Sterimol/L: 16.5354

Surface and Volume Properties
Accessible surface: 631.688	Positive charged surface: 375.562	Negative charged surface: 256.125	Volume: 343.75
Hydrophobic surface: 543.973	Hydrophilic surface: 87.715

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.