MMsINC Database Search


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MMsINC code: MMs01028267

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O(CC)c1ccc(cc1)CNC(=O)C(N1N=Cn2c(ccc2)C1=O)C

InChI:

InChI=1/C18H20N4O3/c1-3-25-15-8-6-14(7-9-15)11-19-17(23)13(2)22-18(24)16-5-4-10-21(16)12-20-22/h4-10,12-13H,3,11H2,1-2H3,(H,19,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2886 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.19956	SlogP: 2.1053	Reactive groups: 0

Topological Properties
Globularity: 0.0396252	Sterimol/B1: 3.58678	Sterimol/B2: 3.85676	Sterimol/B3: 4.12012
Sterimol/B4: 4.89811	Sterimol/L: 20.8092

Surface and Volume Properties
Accessible surface: 630.305	Positive charged surface: 396.554	Negative charged surface: 233.751	Volume: 326
Hydrophobic surface: 446.755	Hydrophilic surface: 183.55

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.