MMsINC Database Search


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MMsINC code: MMs01178585

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(N(Cc1ncccc1)C1CCCCC1)c1nccc2c1cccc2

InChI:

InChI=1/C22H23N3O/c26-22(21-20-12-5-4-8-17(20)13-15-24-21)25(19-10-2-1-3-11-19)16-18-9-6-7-14-23-18/h4-9,12-15,19H,1-3,10-11,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.613 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -4.3315	SlogP: 4.8713	Reactive groups: 0

Topological Properties
Globularity: 0.204182	Sterimol/B1: 2.66404	Sterimol/B2: 4.89249	Sterimol/B3: 6.00551
Sterimol/B4: 6.34446	Sterimol/L: 14.4223

Surface and Volume Properties
Accessible surface: 559.188	Positive charged surface: 388.465	Negative charged surface: 165.334	Volume: 349
Hydrophobic surface: 520.155	Hydrophilic surface: 39.033

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

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Ions/Tautomers related molecules: no related molecules available.