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MMsINC code: MMs01076303

Type: Ionized
Formula: C₁₈H₂₄N₃O+

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)C[NH2+]C1CCCCC1

InChI:

InChI=1/C18H23N3O/c1-13-11-17(15-9-5-6-10-16(15)20-13)21-18(22)12-19-14-7-3-2-4-8-14/h5-6,9-11,14,19H,2-4,7-8,12H2,1H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.711 kcal/mol

Physical Properties
Molecular Weight: 298.41 g/mol	logS: -3.70259	SlogP: 2.37782	Reactive groups: 0

Topological Properties
Globularity: 0.0186349	Sterimol/B1: 2.00961	Sterimol/B2: 2.89933	Sterimol/B3: 3.19571
Sterimol/B4: 8.99352	Sterimol/L: 17.5819

Surface and Volume Properties
Accessible surface: 586.52	Positive charged surface: 412.287	Negative charged surface: 168.586	Volume: 311.5
Hydrophobic surface: 510.614	Hydrophilic surface: 75.906

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

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Parent related molecule:

MMs01076302
CHEMSTAR-ZINC00712007