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MMsINC code: MMs01029740

Type: Ionized
Formula: C₁₈H₂₈N₃OS+

SMILES:

S1CCN(c2cc(ccc12)C(=O)NCC1[NH+](CCC1)CC)CC

InChI:

InChI=1/C18H27N3OS/c1-3-20-9-5-6-15(20)13-19-18(22)14-7-8-17-16(12-14)21(4-2)10-11-23-17/h7-8,12,15H,3-6,9-11,13H2,1-2H3,(H,19,22)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6474 kcal/mol

Physical Properties
Molecular Weight: 334.508 g/mol	logS: -3.70896	SlogP: 1.4156	Reactive groups: 0

Topological Properties
Globularity: 0.0630353	Sterimol/B1: 2.43029	Sterimol/B2: 3.52875	Sterimol/B3: 4.61197
Sterimol/B4: 7.85169	Sterimol/L: 17.6336

Surface and Volume Properties
Accessible surface: 613.426	Positive charged surface: 461.741	Negative charged surface: 151.685	Volume: 345.875
Hydrophobic surface: 461.753	Hydrophilic surface: 151.673

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:

MMs01029739
CHEMDIV-ZINC06802658