MMsINC Database Search


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MMsINC code: MMs00665476

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-17(18-10-4-2-5-11-18)25-22(28)16-27-24(29)21-15-9-8-14-20(21)23(26-27)19-12-6-3-7-13-19/h2-15,17H,16H2,1H3,(H,25,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.352 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.12104	SlogP: 3.8677	Reactive groups: 0

Topological Properties
Globularity: 0.0656205	Sterimol/B1: 2.50693	Sterimol/B2: 4.03232	Sterimol/B3: 4.83485
Sterimol/B4: 8.21652	Sterimol/L: 17.5952

Surface and Volume Properties
Accessible surface: 673.157	Positive charged surface: 381.088	Negative charged surface: 292.07	Volume: 376.625
Hydrophobic surface: 575.653	Hydrophilic surface: 97.504

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.