MMsINC Database Search


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MMsINC code: MMs01169057

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N(C)C(=O)C2C1C(NC2CC(C)C)c1ccccc1

InChI:

InChI=1/C17H22N2O2/c1-10(2)9-12-13-14(17(21)19(3)16(13)20)15(18-12)11-7-5-4-6-8-11/h4-8,10,12-15,18H,9H2,1-3H3/t12-,13+,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3003 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.94933	SlogP: 2.0721	Reactive groups: 0

Topological Properties
Globularity: 0.163405	Sterimol/B1: 2.77689	Sterimol/B2: 3.81427	Sterimol/B3: 5.0432
Sterimol/B4: 6.4153	Sterimol/L: 13.7348

Surface and Volume Properties
Accessible surface: 514.133	Positive charged surface: 347.239	Negative charged surface: 166.894	Volume: 287.5
Hydrophobic surface: 397.951	Hydrophilic surface: 116.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.