MMsINC Database Search


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MMsINC code: MMs01970705

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(Nc1cc(ccc1CC)-c1nc2c(nc1)cccc2)c1ccccc1C

InChI:

InChI=1/C24H21N3O/c1-3-17-12-13-18(23-15-25-20-10-6-7-11-21(20)26-23)14-22(17)27-24(28)19-9-5-4-8-16(19)2/h4-15H,3H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.734 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.19886	SlogP: 5.41989	Reactive groups: 0

Topological Properties
Globularity: 0.0251821	Sterimol/B1: 2.14607	Sterimol/B2: 2.20837	Sterimol/B3: 3.82645
Sterimol/B4: 9.8922	Sterimol/L: 17.2159

Surface and Volume Properties
Accessible surface: 632.973	Positive charged surface: 370.189	Negative charged surface: 257.889	Volume: 367.5
Hydrophobic surface: 554.074	Hydrophilic surface: 78.899

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