MMsINC Database Search


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MMsINC code: MMs01283255

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1cc(cc(c1)C)C)Cc1ccccc1

InChI:

InChI=1/C24H21N3O2/c1-16-12-17(2)14-19(13-16)25-23(28)22-20-10-6-7-11-21(20)24(29)27(26-22)15-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.282 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.79763	SlogP: 4.56864	Reactive groups: 0

Topological Properties
Globularity: 0.0531305	Sterimol/B1: 2.83961	Sterimol/B2: 2.88893	Sterimol/B3: 4.42934
Sterimol/B4: 10.2314	Sterimol/L: 16.4008

Surface and Volume Properties
Accessible surface: 663.281	Positive charged surface: 390.508	Negative charged surface: 272.773	Volume: 373.25
Hydrophobic surface: 589.311	Hydrophilic surface: 73.97

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.