MMsINC Database Search


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MMsINC code: MMs01075956

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(N\N=C(\C(C)C)/c1ccccc1)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C20H23N3O2/c1-4-18(24)21-17-12-10-16(11-13-17)20(25)23-22-19(14(2)3)15-8-6-5-7-9-15/h5-14H,4H2,1-3H3,(H,21,24)(H,23,25)/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.86 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.65907	SlogP: 3.8252	Reactive groups: 0

Topological Properties
Globularity: 0.0301432	Sterimol/B1: 2.89144	Sterimol/B2: 3.73402	Sterimol/B3: 4.54271
Sterimol/B4: 7.00022	Sterimol/L: 18.207

Surface and Volume Properties
Accessible surface: 633.782	Positive charged surface: 394.873	Negative charged surface: 238.909	Volume: 343
Hydrophobic surface: 481.884	Hydrophilic surface: 151.898

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.