MMsINC Database Search


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MMsINC code: MMs02075753

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)C(C)(C)C)cc(CC1)c23

InChI:

InChI=1/C17H22N2O2/c1-17(2,3)16(21)18-13-9-11-5-4-8-19-14(20)7-6-12(10-13)15(11)19/h9-10H,4-8H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8801 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -2.74717	SlogP: 2.89654	Reactive groups: 0

Topological Properties
Globularity: 0.0560675	Sterimol/B1: 2.54894	Sterimol/B2: 4.03882	Sterimol/B3: 4.31147
Sterimol/B4: 5.7407	Sterimol/L: 14.588

Surface and Volume Properties
Accessible surface: 530.497	Positive charged surface: 370.614	Negative charged surface: 159.884	Volume: 287.375
Hydrophobic surface: 413.811	Hydrophilic surface: 116.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.