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MMsINC code: MMs01088786

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C21H24N4O/c1-15(16-9-5-4-6-10-16)22-14-21(26)24-19-13-20(25(2)3)23-18-12-8-7-11-17(18)19/h4-13,15,22H,14H2,1-3H3,(H,23,24,26)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5728 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -4.25184	SlogP: 2.6594	Reactive groups: 0

Topological Properties
Globularity: 0.0323213	Sterimol/B1: 2.43034	Sterimol/B2: 5.09564	Sterimol/B3: 6.03905
Sterimol/B4: 6.34074	Sterimol/L: 18.0035

Surface and Volume Properties
Accessible surface: 652.89	Positive charged surface: 458.06	Negative charged surface: 189.698	Volume: 363.25
Hydrophobic surface: 566.221	Hydrophilic surface: 86.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01088785
CHEMSTAR-ZINC04018673