MMsINC Database Search


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MMsINC code: MMs02389228

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1c2cc(NC)c(cc2cc2cc(C)c(NC)cc12)C

InChI:

InChI=1/C17H19N3/c1-10-5-12-7-13-6-11(2)15(19-4)9-17(13)20-16(12)8-14(10)18-3/h5-9,18-19H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3144 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -3.73396	SlogP: 4.08824	Reactive groups: 0

Topological Properties
Globularity: 0.0103868	Sterimol/B1: 2.51196	Sterimol/B2: 2.52134	Sterimol/B3: 2.64059
Sterimol/B4: 6.25112	Sterimol/L: 14.5475

Surface and Volume Properties
Accessible surface: 518.728	Positive charged surface: 372.085	Negative charged surface: 135.741	Volume: 276.125
Hydrophobic surface: 465.964	Hydrophilic surface: 52.764

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.