MMsINC Database Search


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MMsINC code: MMs01594567

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O(CCn1nc(nn1)-c1ccccc1C)c1ccc(OC)cc1

InChI:

InChI=1/C17H18N4O2/c1-13-5-3-4-6-16(13)17-18-20-21(19-17)11-12-23-15-9-7-14(22-2)8-10-15/h3-10H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.556 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.28415	SlogP: 3.00252	Reactive groups: 0

Topological Properties
Globularity: 0.0670655	Sterimol/B1: 2.07339	Sterimol/B2: 4.53017	Sterimol/B3: 4.71534
Sterimol/B4: 6.59405	Sterimol/L: 17.9326

Surface and Volume Properties
Accessible surface: 595.37	Positive charged surface: 377.777	Negative charged surface: 217.592	Volume: 301
Hydrophobic surface: 526.178	Hydrophilic surface: 69.192

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.