MMsINC Database Search


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MMsINC code: MMs03420954

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

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

InChI:

InChI=1/C21H25N3O2/c1-4-8-19(25)22-18-13-11-17(12-14-18)21(26)24-23-20(15(2)3)16-9-6-5-7-10-16/h5-7,9-15H,4,8H2,1-3H3,(H,22,25)(H,24,26)/b23-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.354 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -5.17429	SlogP: 4.2153	Reactive groups: 0

Topological Properties
Globularity: 0.0186626	Sterimol/B1: 3.01754	Sterimol/B2: 3.11272	Sterimol/B3: 4.11649
Sterimol/B4: 7.03586	Sterimol/L: 21.2691

Surface and Volume Properties
Accessible surface: 669.277	Positive charged surface: 411.602	Negative charged surface: 257.675	Volume: 359
Hydrophobic surface: 514.521	Hydrophilic surface: 154.756

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.