MMsINC Database Search


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MMsINC code: MMs03421150

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)C)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C21H25N3O2/c1-4-5-20(25)23-19-12-10-18(11-13-19)21(26)24-22-14-16-6-8-17(9-7-16)15(2)3/h6-15H,4-5H2,1-3H3,(H,23,25)(H,24,26)/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5438 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.96895	SlogP: 4.3125	Reactive groups: 0

Topological Properties
Globularity: 0.0126509	Sterimol/B1: 2.85139	Sterimol/B2: 3.43859	Sterimol/B3: 3.74016
Sterimol/B4: 6.37878	Sterimol/L: 23.4375

Surface and Volume Properties
Accessible surface: 687.076	Positive charged surface: 447.997	Negative charged surface: 239.08	Volume: 359.875
Hydrophobic surface: 504.324	Hydrophilic surface: 182.752

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.