MMsINC Database Search


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MMsINC code: MMs00771490

Type: Ionized
Formula: C₂₀H₃₁N₂O+

SMILES:

O=C(NC1CCCCCC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H30N2O/c23-20(21-19-10-6-1-2-7-11-19)18-12-14-22(15-13-18)16-17-8-4-3-5-9-17/h3-5,8-9,18-19H,1-2,6-7,10-16H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.57 kcal/mol

Physical Properties
Molecular Weight: 315.481 g/mol	logS: -3.69973	SlogP: 2.5869	Reactive groups: 0

Topological Properties
Globularity: 0.0677719	Sterimol/B1: 2.40583	Sterimol/B2: 3.61613	Sterimol/B3: 3.82412
Sterimol/B4: 7.22326	Sterimol/L: 17.6837

Surface and Volume Properties
Accessible surface: 613.597	Positive charged surface: 467.43	Negative charged surface: 146.167	Volume: 347
Hydrophobic surface: 559.211	Hydrophilic surface: 54.386

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

MMs00771489
CHEMBRIDGE-ZINC04551677