MMsINC Database Search


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MMsINC code: MMs00595546

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccc(NC(=O)N2CCCCC2c2cccnc2)cc1

InChI:

InChI=1/C18H21N3O2/c1-23-16-9-7-15(8-10-16)20-18(22)21-12-3-2-6-17(21)14-5-4-11-19-13-14/h4-5,7-11,13,17H,2-3,6,12H2,1H3,(H,20,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3926 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.63649	SlogP: 3.9448	Reactive groups: 0

Topological Properties
Globularity: 0.0689095	Sterimol/B1: 3.43716	Sterimol/B2: 3.44593	Sterimol/B3: 5.28413
Sterimol/B4: 5.7629	Sterimol/L: 15.6178

Surface and Volume Properties
Accessible surface: 553.585	Positive charged surface: 419.24	Negative charged surface: 134.345	Volume: 304.375
Hydrophobic surface: 512.388	Hydrophilic surface: 41.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.