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MMsINC code: MMs01855075

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

O=C(NCC)CC1[NH+](CCc2c1cccc2)C

InChI:

InChI=1/C14H20N2O/c1-3-15-14(17)10-13-12-7-5-4-6-11(12)8-9-16(13)2/h4-7,13H,3,8-10H2,1-2H3,(H,15,17)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4264 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.79751	SlogP: 0.42017	Reactive groups: 0

Topological Properties
Globularity: 0.229225	Sterimol/B1: 3.29353	Sterimol/B2: 4.376	Sterimol/B3: 5.14167
Sterimol/B4: 5.93396	Sterimol/L: 11.8998

Surface and Volume Properties
Accessible surface: 481.827	Positive charged surface: 366.931	Negative charged surface: 114.896	Volume: 252.75
Hydrophobic surface: 399.062	Hydrophilic surface: 82.765

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:

MMs01855074
IBS-ZINC02410611