MMsINC Database Search


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MMsINC code: MMs00431484

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(c2cc(NC(=O)c3ccncc3)ccc2N1CC)CC

InChI:

InChI=1/C17H18N4O2/c1-3-20-14-6-5-13(11-15(14)21(4-2)17(20)23)19-16(22)12-7-9-18-10-8-12/h5-11H,3-4H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0311 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -2.76084	SlogP: 3.1201	Reactive groups: 0

Topological Properties
Globularity: 0.0543194	Sterimol/B1: 2.13409	Sterimol/B2: 2.68397	Sterimol/B3: 4.28982
Sterimol/B4: 7.88432	Sterimol/L: 16.186

Surface and Volume Properties
Accessible surface: 559.885	Positive charged surface: 387.656	Negative charged surface: 172.229	Volume: 299.125
Hydrophobic surface: 429.495	Hydrophilic surface: 130.39

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.