MMsINC Database Search


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MMsINC code: MMs03317638

Type: Neutral
Formula: C₂₄H₂₃N₃O₂

SMILES:

OCCN(CCO)c1cc(nc2c1cccc2)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C24H23N3O2/c28-15-13-27(14-16-29)24-17-19(26-23-8-4-2-6-21(23)24)10-9-18-11-12-25-22-7-3-1-5-20(18)22/h1-12,17,28-29H,13-16H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.816 kcal/mol

Physical Properties
Molecular Weight: 385.467 g/mol	logS: -4.48449	SlogP: 3.7444	Reactive groups: 0

Topological Properties
Globularity: 0.0564997	Sterimol/B1: 3.61062	Sterimol/B2: 4.81046	Sterimol/B3: 4.8809
Sterimol/B4: 7.29633	Sterimol/L: 18.1445

Surface and Volume Properties
Accessible surface: 659.349	Positive charged surface: 446.128	Negative charged surface: 207.317	Volume: 383
Hydrophobic surface: 525.048	Hydrophilic surface: 134.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.