MMsINC Database Search


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MMsINC code: MMs01178446

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(N(C(C)c1ccccc1)Cc1ncccc1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C24H21N3O/c1-18(19-9-3-2-4-10-19)27(17-21-12-7-8-16-25-21)24(28)23-15-14-20-11-5-6-13-22(20)26-23/h2-16,18H,17H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.871 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -4.92427	SlogP: 5.3953	Reactive groups: 0

Topological Properties
Globularity: 0.200421	Sterimol/B1: 2.41983	Sterimol/B2: 5.22387	Sterimol/B3: 5.31027
Sterimol/B4: 6.78488	Sterimol/L: 15.8735

Surface and Volume Properties
Accessible surface: 594.541	Positive charged surface: 354.386	Negative charged surface: 235.952	Volume: 365.25
Hydrophobic surface: 535.276	Hydrophilic surface: 59.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.