MMsINC Database Search


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MMsINC code: MMs00775510

Type: Neutral
Formula: C₂₂H₂₃N₃

SMILES:

n1c(nc2c(cccc2)c1N1CCCCCC1)\C=C\c1ccccc1

InChI:

InChI=1/C22H23N3/c1-2-9-17-25(16-8-1)22-19-12-6-7-13-20(19)23-21(24-22)15-14-18-10-4-3-5-11-18/h3-7,10-15H,1-2,8-9,16-17H2/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.879 kcal/mol

Physical Properties
Molecular Weight: 329.447 g/mol	logS: -5.40811	SlogP: 5.1806	Reactive groups: 0

Topological Properties
Globularity: 0.0214197	Sterimol/B1: 3.15742	Sterimol/B2: 3.32935	Sterimol/B3: 3.94717
Sterimol/B4: 8.39224	Sterimol/L: 17.3538

Surface and Volume Properties
Accessible surface: 608.164	Positive charged surface: 376.099	Negative charged surface: 228.201	Volume: 340
Hydrophobic surface: 569.144	Hydrophilic surface: 39.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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.