MMsINC Database Search


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MMsINC code: MMs01346043

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(CC(=O)Nc1ccc(cc1)CC)c1ncnc2c1cccc2

InChI:

InChI=1/C18H17N3O2/c1-2-13-7-9-14(10-8-13)21-17(22)11-23-18-15-5-3-4-6-16(15)19-12-20-18/h3-10,12H,2,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8022 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -5.48163	SlogP: 3.20967	Reactive groups: 0

Topological Properties
Globularity: 0.0170274	Sterimol/B1: 2.37857	Sterimol/B2: 3.79474	Sterimol/B3: 4.29125
Sterimol/B4: 5.57605	Sterimol/L: 19.1184

Surface and Volume Properties
Accessible surface: 579.605	Positive charged surface: 372.679	Negative charged surface: 201.239	Volume: 299.375
Hydrophobic surface: 437.967	Hydrophilic surface: 141.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.