MMsINC Database Search


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MMsINC code: MMs00153558

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C(N1CCN(CC1)c1ccc(NC(=O)Cc2ccccc2)cc1)CC

InChI:

InChI=1/C21H25N3O2/c1-2-21(26)24-14-12-23(13-15-24)19-10-8-18(9-11-19)22-20(25)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.153 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.7683	SlogP: 2.92637	Reactive groups: 0

Topological Properties
Globularity: 0.036346	Sterimol/B1: 2.88412	Sterimol/B2: 3.63766	Sterimol/B3: 4.72491
Sterimol/B4: 5.46585	Sterimol/L: 20.7286

Surface and Volume Properties
Accessible surface: 647.297	Positive charged surface: 447.784	Negative charged surface: 199.513	Volume: 356.25
Hydrophobic surface: 546.639	Hydrophilic surface: 100.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.