MMsINC Database Search


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MMsINC code: MMs02663223

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O=C(c1cc(ccc1)C(C(=O)Nc1nc(ccn1)C)C)c1ccccc1

InChI:

InChI=1/C21H19N3O2/c1-14-11-12-22-21(23-14)24-20(26)15(2)17-9-6-10-18(13-17)19(25)16-7-4-3-5-8-16/h3-13,15H,1-2H3,(H,22,23,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3095 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.50891	SlogP: 3.75822	Reactive groups: 0

Topological Properties
Globularity: 0.0623826	Sterimol/B1: 2.67542	Sterimol/B2: 3.9069	Sterimol/B3: 5.65882
Sterimol/B4: 6.16281	Sterimol/L: 19.3576

Surface and Volume Properties
Accessible surface: 630.953	Positive charged surface: 387.98	Negative charged surface: 242.972	Volume: 336.875
Hydrophobic surface: 514.116	Hydrophilic surface: 116.837

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.