MMsINC Database Search


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MMsINC code: MMs02855904

Type: Ionized
Formula: C₁₇H₂₇N₂O₂+

SMILES:

O(C(=O)c1ccc(N)cc1)C(CC[NH2+]C1CCCCC1)C

InChI:

InChI=1/C17H26N2O2/c1-13(11-12-19-16-5-3-2-4-6-16)21-17(20)14-7-9-15(18)10-8-14/h7-10,13,16,19H,2-6,11-12,18H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9435 kcal/mol

Physical Properties
Molecular Weight: 291.415 g/mol	logS: -3.23016	SlogP: 2.1003	Reactive groups: 0

Topological Properties
Globularity: 0.0940344	Sterimol/B1: 2.36105	Sterimol/B2: 3.3797	Sterimol/B3: 4.35239
Sterimol/B4: 8.79237	Sterimol/L: 16.1833

Surface and Volume Properties
Accessible surface: 594.428	Positive charged surface: 441.32	Negative charged surface: 153.109	Volume: 310.25
Hydrophobic surface: 460.204	Hydrophilic surface: 134.224

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

search links for this molecule:

Parent related molecule:

MMs02855903
PUBCHEM-ZINC02020619