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MMsINC code: MMs00308769

Type: Ionized
Formula: C₁₆H₂₃N₃O₃+2

SMILES:

O1c2c(OC1)cc1NC(=O)C(=Cc1c2)C[NH2+]CCC[NH+](C)C

InChI:

InChI=1/C16H21N3O3/c1-19(2)5-3-4-17-9-12-6-11-7-14-15(22-10-21-14)8-13(11)18-16(12)20/h6-8,17H,3-5,9-10H2,1-2H3,(H,18,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2448 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -1.9977	SlogP: -1.1512	Reactive groups: 0

Topological Properties
Globularity: 0.0319297	Sterimol/B1: 2.78705	Sterimol/B2: 3.89811	Sterimol/B3: 3.90859
Sterimol/B4: 4.02612	Sterimol/L: 19.9754

Surface and Volume Properties
Accessible surface: 578.465	Positive charged surface: 468.383	Negative charged surface: 110.082	Volume: 299.125
Hydrophobic surface: 382.421	Hydrophilic surface: 196.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs00308768
ASINEX-ZINC04132835