MMsINC Database Search


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MMsINC code: MMs00081079

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NC1CCCC1)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O/c23-19(20-13-7-1-2-8-13)15-10-4-3-9-14(15)18-21-16-11-5-6-12-17(16)22-18/h3-6,9-13H,1-2,7-8H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.852 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.59229	SlogP: 3.9023	Reactive groups: 0

Topological Properties
Globularity: 0.070025	Sterimol/B1: 2.46291	Sterimol/B2: 3.23773	Sterimol/B3: 3.82868
Sterimol/B4: 10.3825	Sterimol/L: 13.7313

Surface and Volume Properties
Accessible surface: 549.632	Positive charged surface: 349.487	Negative charged surface: 200.145	Volume: 304.625
Hydrophobic surface: 498.307	Hydrophilic surface: 51.325

Pharmacophoric Properties
Hydrogen bond donors: 3	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.