MMsINC Database Search


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MMsINC code: MMs01159551

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(NCCCCCC)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C21H23N3O/c1-2-3-4-7-12-23-21(25)18-15-20(16-10-13-22-14-11-16)24-19-9-6-5-8-17(18)19/h5-6,8-11,13-15H,2-4,7,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5394 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -5.33123	SlogP: 4.6069	Reactive groups: 0

Topological Properties
Globularity: 0.00978425	Sterimol/B1: 2.42586	Sterimol/B2: 2.62409	Sterimol/B3: 5.95579
Sterimol/B4: 7.53844	Sterimol/L: 18.2464

Surface and Volume Properties
Accessible surface: 642.545	Positive charged surface: 444.197	Negative charged surface: 187.235	Volume: 345
Hydrophobic surface: 548.418	Hydrophilic surface: 94.127

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.