MMsINC Database Search


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MMsINC code: MMs00230701

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)Nc1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O2/c1-16-8-10-19(11-9-16)22(27)26-21(14-18-6-4-12-24-15-18)23(28)25-20-7-3-5-17(2)13-20/h3-15H,1-2H3,(H,25,28)(H,26,27)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.826 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.55641	SlogP: 4.10804	Reactive groups: 0

Topological Properties
Globularity: 0.0457866	Sterimol/B1: 3.41711	Sterimol/B2: 3.79791	Sterimol/B3: 4.98921
Sterimol/B4: 6.85228	Sterimol/L: 17.5044

Surface and Volume Properties
Accessible surface: 662.258	Positive charged surface: 413.443	Negative charged surface: 248.815	Volume: 366.875
Hydrophobic surface: 595.126	Hydrophilic surface: 67.132

Pharmacophoric Properties
Hydrogen bond donors: 2	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.