MMsINC Database Search


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MMsINC code: MMs00279990

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

o1nc(cc1-c1ccc(cc1)C)C(=O)NCCCN1CCOCC1

InChI:

InChI=1/C18H23N3O3/c1-14-3-5-15(6-4-14)17-13-16(20-24-17)18(22)19-7-2-8-21-9-11-23-12-10-21/h3-6,13H,2,7-12H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9289 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.59052	SlogP: 2.10212	Reactive groups: 0

Topological Properties
Globularity: 0.0121455	Sterimol/B1: 3.12747	Sterimol/B2: 3.22904	Sterimol/B3: 3.81551
Sterimol/B4: 4.29777	Sterimol/L: 22.0046

Surface and Volume Properties
Accessible surface: 627.423	Positive charged surface: 439.526	Negative charged surface: 187.897	Volume: 324.125
Hydrophobic surface: 530.238	Hydrophilic surface: 97.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00279991
ASINEX-ZINC02875499