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MMsINC code: MMs03652373

Type: Ionized
Formula: C₁₇H₂₇N₂O+

SMILES:

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

InChI:

InChI=1/C17H26N2O/c1-2-3-11-18-17(20)16-9-12-19(13-10-16)14-15-7-5-4-6-8-15/h4-8,16H,2-3,9-14H2,1H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8824 kcal/mol

Physical Properties
Molecular Weight: 275.416 g/mol	logS: -2.75757	SlogP: 1.6642	Reactive groups: 0

Topological Properties
Globularity: 0.0558025	Sterimol/B1: 2.91251	Sterimol/B2: 3.33122	Sterimol/B3: 4.35792
Sterimol/B4: 6.56516	Sterimol/L: 18.0484

Surface and Volume Properties
Accessible surface: 584.563	Positive charged surface: 438.474	Negative charged surface: 146.089	Volume: 305.25
Hydrophobic surface: 502.87	Hydrophilic surface: 81.693

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

search links for this molecule:

Parent related molecule:

MMs03652372
PUBCHEM-ZINC06273597