MMsINC Database Search


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MMsINC code: MMs01252558

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N2CCCCC2)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H23N3O3/c26-19(24-14-8-3-9-15-24)16-25-20(27)22(23-21(25)28,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6939 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.39102	SlogP: 2.806	Reactive groups: 0

Topological Properties
Globularity: 0.103656	Sterimol/B1: 2.17913	Sterimol/B2: 3.52472	Sterimol/B3: 4.90568
Sterimol/B4: 9.26279	Sterimol/L: 16.3253

Surface and Volume Properties
Accessible surface: 627.758	Positive charged surface: 388.612	Negative charged surface: 239.146	Volume: 361.375
Hydrophobic surface: 535.272	Hydrophilic surface: 92.486

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.