MMsINC Database Search


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MMsINC code: MMs01206330

Type: Ionized
Formula: C₁₉H₂₇N₄O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1cnn(c1CCC)-c1ccccc1C

InChI:

InChI=1/C19H26N4O/c1-4-7-18-16(19(24)22-12-10-21(3)11-13-22)14-20-23(18)17-9-6-5-8-15(17)2/h5-6,8-9,14H,4,7,10-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6493 kcal/mol

Physical Properties
Molecular Weight: 327.452 g/mol	logS: -2.79212	SlogP: 1.10369	Reactive groups: 0

Topological Properties
Globularity: 0.13606	Sterimol/B1: 2.00253	Sterimol/B2: 3.16139	Sterimol/B3: 5.58529
Sterimol/B4: 8.09878	Sterimol/L: 16.5822

Surface and Volume Properties
Accessible surface: 596.096	Positive charged surface: 449.088	Negative charged surface: 147.008	Volume: 343.875
Hydrophobic surface: 489.956	Hydrophilic surface: 106.14

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01206329
COMGENEX-ZINC06774306