MMsINC Database Search


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MMsINC code: MMs02095292

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(c1ccc(cc1)C(=O)Nc1ccc(cc1)C)c1ncccn1

InChI:

InChI=1/C18H15N3O2/c1-13-3-7-15(8-4-13)21-17(22)14-5-9-16(10-6-14)23-18-19-11-2-12-20-18/h2-12H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3819 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -5.1161	SlogP: 3.82962	Reactive groups: 0

Topological Properties
Globularity: 0.039924	Sterimol/B1: 3.66286	Sterimol/B2: 3.82937	Sterimol/B3: 4.00958
Sterimol/B4: 4.0643	Sterimol/L: 19.4097

Surface and Volume Properties
Accessible surface: 572.458	Positive charged surface: 356.063	Negative charged surface: 216.396	Volume: 294.125
Hydrophobic surface: 506.123	Hydrophilic surface: 66.335

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.