MMsINC Database Search


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MMsINC code: MMs01521807

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccn1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H20N4O3/c1-14(23)15-3-5-16(6-4-15)25-13-17(24)21-9-11-22(12-10-21)18-19-7-2-8-20-18/h2-8H,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.628 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.1893	SlogP: 1.4068	Reactive groups: 0

Topological Properties
Globularity: 0.0314294	Sterimol/B1: 2.59112	Sterimol/B2: 3.59545	Sterimol/B3: 3.72663
Sterimol/B4: 7.07863	Sterimol/L: 19.2354

Surface and Volume Properties
Accessible surface: 608.944	Positive charged surface: 428.58	Negative charged surface: 180.365	Volume: 324
Hydrophobic surface: 492.808	Hydrophilic surface: 116.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.