MMsINC Database Search


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MMsINC code: MMs02208717

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(Nc1ncccc1)c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C22H23N3O/c1-2-3-4-7-17-9-14-20(24-16-17)18-10-12-19(13-11-18)22(26)25-21-8-5-6-15-23-21/h5-6,8-16H,2-4,7H2,1H3,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2749 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -5.76638	SlogP: 5.12857	Reactive groups: 0

Topological Properties
Globularity: 0.0177183	Sterimol/B1: 2.4522	Sterimol/B2: 3.63553	Sterimol/B3: 4.38814
Sterimol/B4: 4.46132	Sterimol/L: 23.6634

Surface and Volume Properties
Accessible surface: 669.702	Positive charged surface: 438.517	Negative charged surface: 225.593	Volume: 354.75
Hydrophobic surface: 578.151	Hydrophilic surface: 91.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.