MMsINC Database Search


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MMsINC code: MMs01621422

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(C)c1ccccc1)CCCC

InChI:

InChI=1/C21H23N3O2/c1-3-4-14-24-21(26)18-13-9-8-12-17(18)19(23-24)20(25)22-15(2)16-10-6-5-7-11-16/h5-13,15H,3-4,14H2,1-2H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5949 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.39734	SlogP: 3.6195	Reactive groups: 0

Topological Properties
Globularity: 0.0882817	Sterimol/B1: 2.53844	Sterimol/B2: 2.89017	Sterimol/B3: 4.45872
Sterimol/B4: 11.8136	Sterimol/L: 14.9884

Surface and Volume Properties
Accessible surface: 639.969	Positive charged surface: 399.13	Negative charged surface: 240.839	Volume: 353.625
Hydrophobic surface: 532.696	Hydrophilic surface: 107.273

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.