MMsINC Database Search


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MMsINC code: MMs01025072

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NCCOC)C(=C1)C

InChI:

InChI=1/C18H22N4O3/c1-4-14(18(24)19-9-10-25-3)22-15-8-6-5-7-13(15)17-20-16(23)11-12(2)21(17)22/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.501 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -3.43009	SlogP: 1.4554	Reactive groups: 0

Topological Properties
Globularity: 0.132754	Sterimol/B1: 2.54201	Sterimol/B2: 4.38371	Sterimol/B3: 6.50824
Sterimol/B4: 7.35481	Sterimol/L: 16.2933

Surface and Volume Properties
Accessible surface: 595.692	Positive charged surface: 401.732	Negative charged surface: 193.96	Volume: 327.25
Hydrophobic surface: 465.184	Hydrophilic surface: 130.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.