MMsINC Database Search


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MMsINC code: MMs00132200

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NC1CCCC1

InChI:

InChI=1/C19H21N3O/c1-13-6-11-17-21-18(14-7-9-16(23)10-8-14)19(22(17)12-13)20-15-4-2-3-5-15/h6-12,15,20,23H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.161 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -3.72954	SlogP: 4.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0562355	Sterimol/B1: 3.00306	Sterimol/B2: 3.67908	Sterimol/B3: 4.24233
Sterimol/B4: 7.80021	Sterimol/L: 15.0166

Surface and Volume Properties
Accessible surface: 555.787	Positive charged surface: 346.348	Negative charged surface: 209.439	Volume: 305
Hydrophobic surface: 487.547	Hydrophilic surface: 68.24

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.