MMsINC Database Search


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MMsINC code: MMs01990459

Type: Ionized
Formula: C₁₇H₂₃N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(C)c(cc1)C)CCCC(=O)[O-]

InChI:

InChI=1/C17H24N2O3/c1-13-6-7-15(12-14(13)2)18-8-10-19(11-9-18)16(20)4-3-5-17(21)22/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.32 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -2.69745	SlogP: 0.87224	Reactive groups: 0

Topological Properties
Globularity: 0.0357939	Sterimol/B1: 3.23872	Sterimol/B2: 3.88979	Sterimol/B3: 4.06506
Sterimol/B4: 4.50917	Sterimol/L: 18.7734

Surface and Volume Properties
Accessible surface: 577.285	Positive charged surface: 380.287	Negative charged surface: 196.998	Volume: 307.875
Hydrophobic surface: 434.242	Hydrophilic surface: 143.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs01990458
IFLAB-ZINC02457346