MMsINC Database Search


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MMsINC code: MMs03122706

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O(CCN(C(=O)c1nccnc1)CCC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C18H22N4O3/c1-14-3-5-15(6-4-14)21-17(23)7-10-22(11-12-25-2)18(24)16-13-19-8-9-20-16/h3-6,8-9,13H,7,10-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.33 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -1.55657	SlogP: 1.90242	Reactive groups: 0

Topological Properties
Globularity: 0.0658726	Sterimol/B1: 2.72446	Sterimol/B2: 3.60667	Sterimol/B3: 4.40217
Sterimol/B4: 7.59346	Sterimol/L: 17.4912

Surface and Volume Properties
Accessible surface: 628.792	Positive charged surface: 478.476	Negative charged surface: 150.316	Volume: 332.375
Hydrophobic surface: 544.806	Hydrophilic surface: 83.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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.