MMsINC Database Search


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MMsINC code: MMs00855614

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1nc(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c1-12(2)16(21-17(22)14-9-5-4-6-10-14)18(23)20-15-11-7-8-13(3)19-15/h4-12,16H,1-3H3,(H,21,22)(H,19,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3167 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.6247	SlogP: 2.78312	Reactive groups: 0

Topological Properties
Globularity: 0.0600424	Sterimol/B1: 2.04644	Sterimol/B2: 3.34565	Sterimol/B3: 3.94204
Sterimol/B4: 8.37758	Sterimol/L: 16.7236

Surface and Volume Properties
Accessible surface: 582.798	Positive charged surface: 351.369	Negative charged surface: 231.429	Volume: 313.625
Hydrophobic surface: 480.443	Hydrophilic surface: 102.355

Pharmacophoric Properties
Hydrogen bond donors: 2	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.