MMsINC Database Search


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MMsINC code: MMs00597419

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O(C)c1ccc(cc1)CNc1cc2ncn(c2cc1)C

InChI:

InChI=1/C16H17N3O/c1-19-11-18-15-9-13(5-8-16(15)19)17-10-12-3-6-14(20-2)7-4-12/h3-9,11,17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.18 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.31333	SlogP: 3.8196	Reactive groups: 0

Topological Properties
Globularity: 0.0424652	Sterimol/B1: 2.86761	Sterimol/B2: 3.03501	Sterimol/B3: 4.35683
Sterimol/B4: 4.65146	Sterimol/L: 18.465

Surface and Volume Properties
Accessible surface: 530.243	Positive charged surface: 385.965	Negative charged surface: 144.279	Volume: 269.625
Hydrophobic surface: 473.165	Hydrophilic surface: 57.078

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.