MMsINC Database Search


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MMsINC code: MMs01681303

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C1N(c2cccc(C)c2C)C(=Nc2c1cccc2)Nc1ccc(cc1)CC

InChI:

InChI=1/C24H23N3O/c1-4-18-12-14-19(15-13-18)25-24-26-21-10-6-5-9-20(21)23(28)27(24)22-11-7-8-16(2)17(22)3/h5-15H,4H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.085 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -7.19793	SlogP: 5.62581	Reactive groups: 0

Topological Properties
Globularity: 0.13048	Sterimol/B1: 3.18668	Sterimol/B2: 4.44035	Sterimol/B3: 5.39263
Sterimol/B4: 9.32796	Sterimol/L: 15.1257

Surface and Volume Properties
Accessible surface: 639.629	Positive charged surface: 379.312	Negative charged surface: 260.317	Volume: 374.125
Hydrophobic surface: 583.252	Hydrophilic surface: 56.377

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

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Ions/Tautomers related molecules: no related molecules available.