MMsINC Database Search


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MMsINC code: MMs00845986

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)NCc1ncccc1)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c1-13(2)16(21-17(22)14-8-4-3-5-9-14)18(23)20-12-15-10-6-7-11-19-15/h3-11,13,16H,12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6187 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.09701	SlogP: 2.4188	Reactive groups: 0

Topological Properties
Globularity: 0.0826263	Sterimol/B1: 2.54714	Sterimol/B2: 3.03789	Sterimol/B3: 4.40513
Sterimol/B4: 6.44378	Sterimol/L: 18.2916

Surface and Volume Properties
Accessible surface: 586.7	Positive charged surface: 365.029	Negative charged surface: 221.67	Volume: 312.5
Hydrophobic surface: 472.584	Hydrophilic surface: 114.116

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.