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MMsINC code: MMs01648908

Type: Ionized
Formula: C₁₉H₃₁N₄O₂+

SMILES:

O=C(NCC(=O)Nc1cccc(C)c1C)CN1CC[NH+](CC1)CCC

InChI:

InChI=1/C19H30N4O2/c1-4-8-22-9-11-23(12-10-22)14-19(25)20-13-18(24)21-17-7-5-6-15(2)16(17)3/h5-7H,4,8-14H2,1-3H3,(H,20,25)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6213 kcal/mol

Physical Properties
Molecular Weight: 347.483 g/mol	logS: -2.84314	SlogP: -0.03136	Reactive groups: 0

Topological Properties
Globularity: 0.0401042	Sterimol/B1: 2.20086	Sterimol/B2: 3.50497	Sterimol/B3: 4.83057
Sterimol/B4: 6.44175	Sterimol/L: 22.2411

Surface and Volume Properties
Accessible surface: 685.034	Positive charged surface: 511.964	Negative charged surface: 173.069	Volume: 366.5
Hydrophobic surface: 553.536	Hydrophilic surface: 131.498

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01648907
ENAMINE-ZINC05965618