MMsINC Database Search


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MMsINC code: MMs02879288

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(Nc1c(cccc1CC)CC)NNc1ccccc1

InChI:

InChI=1/C17H21N3O/c1-3-13-9-8-10-14(4-2)16(13)18-17(21)20-19-15-11-6-5-7-12-15/h5-12,19H,3-4H2,1-2H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4335 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -4.30072	SlogP: 3.95994	Reactive groups: 0

Topological Properties
Globularity: 0.075134	Sterimol/B1: 2.31728	Sterimol/B2: 2.83645	Sterimol/B3: 4.1913
Sterimol/B4: 8.96157	Sterimol/L: 16.1157

Surface and Volume Properties
Accessible surface: 548.371	Positive charged surface: 323.997	Negative charged surface: 224.374	Volume: 292.375
Hydrophobic surface: 451.338	Hydrophilic surface: 97.033

Pharmacophoric Properties
Hydrogen bond donors: 3	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.