MMsINC Database Search


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MMsINC code: MMs01503873

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC(CC)(C)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.967 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.20933	SlogP: 3.6179	Reactive groups: 0

Topological Properties
Globularity: 0.0962048	Sterimol/B1: 3.72631	Sterimol/B2: 3.78142	Sterimol/B3: 4.09276
Sterimol/B4: 8.94515	Sterimol/L: 14.8324

Surface and Volume Properties
Accessible surface: 619.517	Positive charged surface: 381.03	Negative charged surface: 238.487	Volume: 348.125
Hydrophobic surface: 502.595	Hydrophilic surface: 116.922

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.