MMsINC Database Search


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MMsINC code: MMs01934790

Type: Neutral
Formula: C₂₄H₁₉N₃O

SMILES:

O=C1N(C(c2c1[nH]nc2-c1ccc(cc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H19N3O/c1-16-12-14-17(15-13-16)21-20-22(26-25-21)24(28)27(19-10-6-3-7-11-19)23(20)18-8-4-2-5-9-18/h2-15,23H,1H3,(H,25,26)/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.996 kcal/mol

Physical Properties
Molecular Weight: 365.436 g/mol	logS: -6.59724	SlogP: 5.23042	Reactive groups: 0

Topological Properties
Globularity: 0.099789	Sterimol/B1: 2.76895	Sterimol/B2: 4.43047	Sterimol/B3: 5.59977
Sterimol/B4: 6.80226	Sterimol/L: 16.4534

Surface and Volume Properties
Accessible surface: 600.122	Positive charged surface: 334.455	Negative charged surface: 265.668	Volume: 357
Hydrophobic surface: 497.193	Hydrophilic surface: 102.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.