MMsINC Database Search


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MMsINC code: MMs00343175

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C)C(=O)NCC1N(CCC1)CC

InChI:

InChI=1/C16H23N3O2/c1-3-19-10-4-5-14(19)11-17-15(20)16(21)18-13-8-6-12(2)7-9-13/h6-9,14H,3-5,10-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6863 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.01094	SlogP: 1.53402	Reactive groups: 0

Topological Properties
Globularity: 0.0172819	Sterimol/B1: 2.48675	Sterimol/B2: 2.82014	Sterimol/B3: 3.15216
Sterimol/B4: 6.2923	Sterimol/L: 18.1521

Surface and Volume Properties
Accessible surface: 564.312	Positive charged surface: 393.154	Negative charged surface: 171.158	Volume: 294.5
Hydrophobic surface: 447.135	Hydrophilic surface: 117.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00343176
ASINEX-ZINC04497851