MMsINC Database Search


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MMsINC code: MMs00123473

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(N1CCN(CC1)C(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C16H23N3O2/c1-3-17(4-2)16(21)19-12-10-18(11-13-19)15(20)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.42 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -2.03009	SlogP: 1.9062	Reactive groups: 0

Topological Properties
Globularity: 0.0629756	Sterimol/B1: 2.36869	Sterimol/B2: 2.79008	Sterimol/B3: 3.94075
Sterimol/B4: 6.1221	Sterimol/L: 16.1416

Surface and Volume Properties
Accessible surface: 528.433	Positive charged surface: 364.724	Negative charged surface: 163.71	Volume: 290.125
Hydrophobic surface: 427.298	Hydrophilic surface: 101.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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.