MMsINC Database Search


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MMsINC code: MMs02798523

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O=C(NC1CCCC1)c1ccc(nc1)Nc1cc2CCCc2cc1

InChI:

InChI=1/C20H23N3O/c24-20(23-17-6-1-2-7-17)16-9-11-19(21-13-16)22-18-10-8-14-4-3-5-15(14)12-18/h8-13,17H,1-7H2,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0986 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -4.52139	SlogP: 3.98624	Reactive groups: 0

Topological Properties
Globularity: 0.0325908	Sterimol/B1: 2.37006	Sterimol/B2: 4.53869	Sterimol/B3: 4.55354
Sterimol/B4: 5.75203	Sterimol/L: 18.0382

Surface and Volume Properties
Accessible surface: 608.718	Positive charged surface: 429.943	Negative charged surface: 178.776	Volume: 326.625
Hydrophobic surface: 542.679	Hydrophilic surface: 66.039

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.