MMsINC Database Search


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MMsINC code: MMs00071552

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1C(C(=O)C)C(N(CCN2CCNCC2)C1=O)c1ccccc1

InChI:

InChI=1/C18H23N3O3/c1-13(22)15-16(14-5-3-2-4-6-14)21(18(24)17(15)23)12-11-20-9-7-19-8-10-20/h2-6,15-16,19H,7-12H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1373 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -1.81407	SlogP: 0.3449	Reactive groups: 0

Topological Properties
Globularity: 0.129482	Sterimol/B1: 2.49343	Sterimol/B2: 2.56106	Sterimol/B3: 5.69101
Sterimol/B4: 8.7754	Sterimol/L: 14.5927

Surface and Volume Properties
Accessible surface: 587.151	Positive charged surface: 395.03	Negative charged surface: 192.121	Volume: 323.25
Hydrophobic surface: 450.03	Hydrophilic surface: 137.121

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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