MMsINC Database Search


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MMsINC code: MMs00130182

Type: Neutral
Formula: C₁₇H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc2n(C=CC=C2C)c1NC(C)C

InChI:

InChI=1/C17H19N3O/c1-11(2)18-17-15(13-8-4-5-9-14(13)21)19-16-12(3)7-6-10-20(16)17/h4-11,18,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.597 kcal/mol

Physical Properties
Molecular Weight: 281.359 g/mol	logS: -3.42804	SlogP: 3.9636	Reactive groups: 0

Topological Properties
Globularity: 0.0501255	Sterimol/B1: 1.99224	Sterimol/B2: 3.00973	Sterimol/B3: 3.50903
Sterimol/B4: 9.9195	Sterimol/L: 13.7659

Surface and Volume Properties
Accessible surface: 508.908	Positive charged surface: 318.877	Negative charged surface: 190.031	Volume: 281.75
Hydrophobic surface: 427.589	Hydrophilic surface: 81.319

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.