MMsINC Database Search


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MMsINC code: MMs01327420

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

OC(=O)c1ccc(NC(=O)CN2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C21H25N3O3/c1-15-4-3-5-19(16(15)2)24-12-10-23(11-13-24)14-20(25)22-18-8-6-17(7-9-18)21(26)27/h3-9H,10-14H2,1-2H3,(H,22,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.081 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.95924	SlogP: 2.76234	Reactive groups: 0

Topological Properties
Globularity: 0.0512578	Sterimol/B1: 2.41567	Sterimol/B2: 4.32669	Sterimol/B3: 4.61857
Sterimol/B4: 5.20278	Sterimol/L: 20.2247

Surface and Volume Properties
Accessible surface: 650.313	Positive charged surface: 436.766	Negative charged surface: 213.547	Volume: 363.625
Hydrophobic surface: 505.539	Hydrophilic surface: 144.774

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.