MMsINC Database Search


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MMsINC code: MMs00783037

Type: Neutral
Formula: C₂₁H₂₉N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)N1CCN(CC1)c1ccccc1)C1CCCCC1

InChI:

InChI=1/C21H29N3O2/c25-20-15-17(16-24(20)19-9-5-2-6-10-19)21(26)23-13-11-22(12-14-23)18-7-3-1-4-8-18/h1,3-4,7-8,17,19H,2,5-6,9-16H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.52 kcal/mol

Physical Properties
Molecular Weight: 355.482 g/mol	logS: -2.85267	SlogP: 2.5164	Reactive groups: 0

Topological Properties
Globularity: 0.0931386	Sterimol/B1: 2.82299	Sterimol/B2: 2.89041	Sterimol/B3: 5.29354
Sterimol/B4: 6.84776	Sterimol/L: 17.332

Surface and Volume Properties
Accessible surface: 615.361	Positive charged surface: 449.153	Negative charged surface: 166.208	Volume: 358.625
Hydrophobic surface: 556.53	Hydrophilic surface: 58.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.