MMsINC Database Search


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MMsINC code: MMs02675468

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(Nc1ccccc1CC)Nc1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9749 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.85515	SlogP: 3.95897	Reactive groups: 0

Topological Properties
Globularity: 0.0311601	Sterimol/B1: 2.43607	Sterimol/B2: 2.99347	Sterimol/B3: 3.27144
Sterimol/B4: 7.18628	Sterimol/L: 16.6182

Surface and Volume Properties
Accessible surface: 550.304	Positive charged surface: 387.643	Negative charged surface: 162.66	Volume: 293.75
Hydrophobic surface: 486.914	Hydrophilic surface: 63.39

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.