MMsINC Database Search


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MMsINC code: MMs01964722

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

o1nc(nc1CNC(=O)Cc1ccc(cc1)-c1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.169 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -8.05953	SlogP: 4.83729	Reactive groups: 0

Topological Properties
Globularity: 0.0146868	Sterimol/B1: 2.83026	Sterimol/B2: 3.1011	Sterimol/B3: 3.81009
Sterimol/B4: 5.51747	Sterimol/L: 24.2643

Surface and Volume Properties
Accessible surface: 711.466	Positive charged surface: 386.747	Negative charged surface: 313.648	Volume: 380.125
Hydrophobic surface: 611.815	Hydrophilic surface: 99.651

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.