MMsINC Database Search


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MMsINC code: MMs02797929

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O1CCN(CC1)C(=O)c1cccnc1Nc1ccccc1OCC

InChI:

InChI=1/C18H21N3O3/c1-2-24-16-8-4-3-7-15(16)20-17-14(6-5-9-19-17)18(22)21-10-12-23-13-11-21/h3-9H,2,10-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.363 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.76753	SlogP: 2.6963	Reactive groups: 0

Topological Properties
Globularity: 0.0791639	Sterimol/B1: 2.32703	Sterimol/B2: 3.80396	Sterimol/B3: 3.97174
Sterimol/B4: 10.2563	Sterimol/L: 13.6875

Surface and Volume Properties
Accessible surface: 579.314	Positive charged surface: 429.63	Negative charged surface: 149.684	Volume: 315.5
Hydrophobic surface: 504.447	Hydrophilic surface: 74.867

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: no related molecules available.