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MMsINC code: MMs01048372

Type: Ionized
Formula: C₁₉H₃₁N₄O₂+

SMILES:

o1nc(c2cc(ccc12)C)CNC(=O)NCCC[NH+](CCCC)CC

InChI:

InChI=1/C19H30N4O2/c1-4-6-11-23(5-2)12-7-10-20-19(24)21-14-17-16-13-15(3)8-9-18(16)25-22-17/h8-9,13H,4-7,10-12,14H2,1-3H3,(H2,20,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.4675 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -3.93878	SlogP: 2.29682	Reactive groups: 1

Topological Properties
Globularity: 0.102954	Sterimol/B1: 2.30181	Sterimol/B2: 3.32052	Sterimol/B3: 4.02808
Sterimol/B4: 9.9908	Sterimol/L: 15.212

Surface and Volume Properties
Accessible surface: 627.411	Positive charged surface: 453.712	Negative charged surface: 168.865	Volume: 368.75
Hydrophobic surface: 475.849	Hydrophilic surface: 151.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01048371
CHEMDIV-ZINC06866132