MMsINC Database Search


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MMsINC code: MMs00252018

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=C(NC(CC)(C)C)C1N(CCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H27N3O2/c1-4-18(2,3)20-16(22)15-11-8-12-21(15)17(23)19-13-14-9-6-5-7-10-14/h5-7,9-10,15H,4,8,11-13H2,1-3H3,(H,19,23)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9942 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -3.17459	SlogP: 2.9318	Reactive groups: 0

Topological Properties
Globularity: 0.0645924	Sterimol/B1: 2.61364	Sterimol/B2: 3.5542	Sterimol/B3: 3.98873
Sterimol/B4: 7.53175	Sterimol/L: 18.4007

Surface and Volume Properties
Accessible surface: 605.345	Positive charged surface: 424.709	Negative charged surface: 180.636	Volume: 327.75
Hydrophobic surface: 506.276	Hydrophilic surface: 99.069

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.