MMsINC Database Search


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MMsINC code: MMs02395416

Type: Ionized
Formula: C₁₇H₂₇N₂O+

SMILES:

OC(CC1CCC[NH2+]C1)CN1CCCc2c1cccc2

InChI:

InChI=1/C17H26N2O/c20-16(11-14-5-3-9-18-12-14)13-19-10-4-7-15-6-1-2-8-17(15)19/h1-2,6,8,14,16,18,20H,3-5,7,9-13H2/p+1/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3392 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -2.06842	SlogP: 1.16357	Reactive groups: 0

Topological Properties
Globularity: 0.083032	Sterimol/B1: 2.8513	Sterimol/B2: 3.03996	Sterimol/B3: 4.70136
Sterimol/B4: 7.10936	Sterimol/L: 15.4325

Surface and Volume Properties
Accessible surface: 538.719	Positive charged surface: 435.076	Negative charged surface: 103.644	Volume: 294.875
Hydrophobic surface: 455.578	Hydrophilic surface: 83.141

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

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:

MMs02395415
NCID-ZINC04707350