MMsINC Database Search


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MMsINC code: MMs00414573

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(NC1CCCC1)C1CCCN(C1)C(=O)NCc1ccccc1

InChI:

InChI=1/C19H27N3O2/c23-18(21-17-10-4-5-11-17)16-9-6-12-22(14-16)19(24)20-13-15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2,(H,20,24)(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6273 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -2.70359	SlogP: 2.9334	Reactive groups: 0

Topological Properties
Globularity: 0.0559311	Sterimol/B1: 3.54854	Sterimol/B2: 3.65411	Sterimol/B3: 3.9888
Sterimol/B4: 5.69452	Sterimol/L: 19.1365

Surface and Volume Properties
Accessible surface: 632.34	Positive charged surface: 443.147	Negative charged surface: 189.193	Volume: 336.25
Hydrophobic surface: 554.435	Hydrophilic surface: 77.905

Pharmacophoric Properties
Hydrogen bond donors: 2	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.