MMsINC Database Search


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MMsINC code: MMs01990503

Type: Ionized
Formula: C₁₈H₂₅N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(C)c(cc1C)C)CCCC(=O)[O-]

InChI:

InChI=1/C18H26N2O3/c1-13-11-15(3)16(12-14(13)2)19-7-9-20(10-8-19)17(21)5-4-6-18(22)23/h11-12H,4-10H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3357 kcal/mol

Physical Properties
Molecular Weight: 317.409 g/mol	logS: -2.85792	SlogP: 1.18066	Reactive groups: 0

Topological Properties
Globularity: 0.0424399	Sterimol/B1: 2.99985	Sterimol/B2: 3.87976	Sterimol/B3: 4.53549
Sterimol/B4: 5.00823	Sterimol/L: 18.5733

Surface and Volume Properties
Accessible surface: 595.676	Positive charged surface: 396.196	Negative charged surface: 199.48	Volume: 322.875
Hydrophobic surface: 453.029	Hydrophilic surface: 142.647

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

search links for this molecule:

Parent related molecule:

MMs01990502
IFLAB-ZINC02457391