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MMsINC code: MMs03211245

Type: Ionized
Formula: C₂₁H₃₁N₄O+

SMILES:

Oc1cc2c3c(n(c2cc1)C)c(cnc3NCCCC[NH+](CC)CC)C

InChI:

InChI=1/C21H30N4O/c1-5-25(6-2)12-8-7-11-22-21-19-17-13-16(26)9-10-18(17)24(4)20(19)15(3)14-23-21/h9-10,13-14,26H,5-8,11-12H2,1-4H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8746 kcal/mol

Physical Properties
Molecular Weight: 355.506 g/mol	logS: -2.99503	SlogP: 3.21652	Reactive groups: 0

Topological Properties
Globularity: 0.0374586	Sterimol/B1: 1.969	Sterimol/B2: 5.83848	Sterimol/B3: 5.86421
Sterimol/B4: 6.88509	Sterimol/L: 18.281

Surface and Volume Properties
Accessible surface: 682.503	Positive charged surface: 505.447	Negative charged surface: 165.334	Volume: 380.625
Hydrophobic surface: 550.398	Hydrophilic surface: 132.105

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:

MMs03211244
PUBCHEM-ZINC05139264