MMsINC Database Search


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MMsINC code: MMs01034122

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NC1(N=C2N(C=CC=C2C)C1=O)Cc1ccccc1

InChI:

InChI=1/C23H21N3O3/c1-16-7-6-14-26-20(16)24-23(22(26)28,15-17-8-4-3-5-9-17)25-21(27)18-10-12-19(29-2)13-11-18/h3-14H,15H2,1-2H3,(H,25,27)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.716 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.1084	SlogP: 3.07827	Reactive groups: 0

Topological Properties
Globularity: 0.178135	Sterimol/B1: 2.12779	Sterimol/B2: 5.07906	Sterimol/B3: 6.67039
Sterimol/B4: 7.28673	Sterimol/L: 16.3725

Surface and Volume Properties
Accessible surface: 648.833	Positive charged surface: 381.865	Negative charged surface: 266.969	Volume: 372
Hydrophobic surface: 581.442	Hydrophilic surface: 67.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.