MMsINC Database Search


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MMsINC code: MMs01121699

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(C)c1cc(ccc1)-c1nc2n(C=CC(=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C21H25N3O/c1-15-11-12-24-19(13-15)23-20(16-7-6-10-18(14-16)25-2)21(24)22-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.448 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.97054	SlogP: 5.1909	Reactive groups: 0

Topological Properties
Globularity: 0.0566687	Sterimol/B1: 2.1217	Sterimol/B2: 2.88904	Sterimol/B3: 3.85743
Sterimol/B4: 10.5357	Sterimol/L: 15.9168

Surface and Volume Properties
Accessible surface: 601.562	Positive charged surface: 414.792	Negative charged surface: 186.77	Volume: 340.875
Hydrophobic surface: 574.982	Hydrophilic surface: 26.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.