MMsINC Database Search


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MMsINC code: MMs02932389

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O(C(CC)C(=O)NCCCn1ccnc1)c1ccccc1

InChI:

InChI=1/C16H21N3O2/c1-2-15(21-14-7-4-3-5-8-14)16(20)18-9-6-11-19-12-10-17-13-19/h3-5,7-8,10,12-13,15H,2,6,9,11H2,1H3,(H,18,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7446 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.63115	SlogP: 2.5134	Reactive groups: 0

Topological Properties
Globularity: 0.0638279	Sterimol/B1: 2.52078	Sterimol/B2: 3.10972	Sterimol/B3: 4.59042
Sterimol/B4: 5.82468	Sterimol/L: 18.2459

Surface and Volume Properties
Accessible surface: 572.111	Positive charged surface: 400.002	Negative charged surface: 172.109	Volume: 294
Hydrophobic surface: 468.153	Hydrophilic surface: 103.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.