MMsINC Database Search


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MMsINC code: MMs03252756

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)/C(=N/NC(=O)Cc1ccccc1)/C)C1CC1

InChI:

InChI=1/C20H21N3O2/c1-14(22-23-19(24)13-15-5-3-2-4-6-15)16-9-11-18(12-10-16)21-20(25)17-7-8-17/h2-6,9-12,17H,7-8,13H2,1H3,(H,21,25)(H,23,24)/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.026 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -4.41673	SlogP: 3.11797	Reactive groups: 0

Topological Properties
Globularity: 0.0373104	Sterimol/B1: 2.00956	Sterimol/B2: 2.98076	Sterimol/B3: 4.27979
Sterimol/B4: 8.69902	Sterimol/L: 20.1312

Surface and Volume Properties
Accessible surface: 646.467	Positive charged surface: 388.728	Negative charged surface: 257.739	Volume: 334.875
Hydrophobic surface: 505.7	Hydrophilic surface: 140.767

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.