MMsINC Database Search


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MMsINC code: MMs00872557

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1cc(CNC(=O)c2ccccc2)c(cc1)C)C

InChI:

InChI=1/C24H21N3O2/c1-16-12-13-18(14-19(16)15-25-23(28)17-8-4-3-5-9-17)22-20-10-6-7-11-21(20)24(29)27(2)26-22/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)=121.791 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -6.24131	SlogP: 4.02942	Reactive groups: 0

Topological Properties
Globularity: 0.054762	Sterimol/B1: 2.483	Sterimol/B2: 4.08657	Sterimol/B3: 4.34106
Sterimol/B4: 9.46746	Sterimol/L: 19.0861

Surface and Volume Properties
Accessible surface: 667.017	Positive charged surface: 399.913	Negative charged surface: 267.104	Volume: 375.125
Hydrophobic surface: 572.212	Hydrophilic surface: 94.805

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.