MMsINC Database Search


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MMsINC code: MMs02038135

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(CC(O)CN1CC[NH+](CC1)C)c1cccc(C)c1C

InChI:

InChI=1/C16H26N2O2/c1-13-5-4-6-16(14(13)2)20-12-15(19)11-18-9-7-17(3)8-10-18/h4-6,15,19H,7-12H2,1-3H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0769 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -1.78734	SlogP: -0.12656	Reactive groups: 0

Topological Properties
Globularity: 0.0269879	Sterimol/B1: 2.97141	Sterimol/B2: 3.1178	Sterimol/B3: 3.53297
Sterimol/B4: 5.86359	Sterimol/L: 18.4515

Surface and Volume Properties
Accessible surface: 566.868	Positive charged surface: 450.754	Negative charged surface: 116.114	Volume: 302
Hydrophobic surface: 483.606	Hydrophilic surface: 83.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02038134
IFLAB-ZINC04305073