MMsINC Database Search


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MMsINC code: MMs00264189

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C1Nc2c(cccc2)C12NCCc1c2[nH]c2c1cc(cc2)C

InChI:

InChI=1/C19H17N3O/c1-11-6-7-15-13(10-11)12-8-9-20-19(17(12)21-15)14-4-2-3-5-16(14)22-18(19)23/h2-7,10,20-21H,8-9H2,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5101 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -4.34482	SlogP: 3.12919	Reactive groups: 0

Topological Properties
Globularity: 0.11676	Sterimol/B1: 3.91983	Sterimol/B2: 4.02601	Sterimol/B3: 4.34644
Sterimol/B4: 6.00251	Sterimol/L: 14.5865

Surface and Volume Properties
Accessible surface: 528.745	Positive charged surface: 332.56	Negative charged surface: 190.277	Volume: 291.875
Hydrophobic surface: 432.888	Hydrophilic surface: 95.857

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.