MMsINC Database Search


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MMsINC code: MMs00446916

Type: Ionized
Formula: C₁₉H₂₇N₄O+

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)CN1CC[NH+](CC1)CC

InChI:

InChI=1/C19H26N4O/c1-2-21-9-11-22(12-10-21)14-19(24)23-8-7-18-16(13-23)15-5-3-4-6-17(15)20-18/h3-6,20H,2,7-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6778 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -2.29915	SlogP: 0.53937	Reactive groups: 0

Topological Properties
Globularity: 0.0346417	Sterimol/B1: 3.35281	Sterimol/B2: 3.67533	Sterimol/B3: 3.99331
Sterimol/B4: 5.68532	Sterimol/L: 20.0941

Surface and Volume Properties
Accessible surface: 614.088	Positive charged surface: 472.529	Negative charged surface: 136.194	Volume: 339.875
Hydrophobic surface: 502.005	Hydrophilic surface: 112.083

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00446915
AURORAFEINCHEMIE-ZINC00485497