MMsINC Database Search


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MMsINC code: MMs01559704

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O(CC)c1ccc(cc1)C1n2c3c(nc2NC(=C1)c1ccccc1)cccc3

InChI:

InChI=1/C24H21N3O/c1-2-28-19-14-12-18(13-15-19)23-16-21(17-8-4-3-5-9-17)26-24-25-20-10-6-7-11-22(20)27(23)24/h3-16,23H,2H2,1H3,(H,25,26)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8001 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.73039	SlogP: 5.5865	Reactive groups: 0

Topological Properties
Globularity: 0.152858	Sterimol/B1: 2.25003	Sterimol/B2: 2.66607	Sterimol/B3: 5.43288
Sterimol/B4: 11.5524	Sterimol/L: 16.109

Surface and Volume Properties
Accessible surface: 644.652	Positive charged surface: 380.925	Negative charged surface: 263.727	Volume: 366.75
Hydrophobic surface: 556.432	Hydrophilic surface: 88.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.