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MMsINC code: MMs03541032

Type: Ionized
Formula: C₁₈H₂₀N₃O₃+

SMILES:

O=C1N(CCCCC([NH3+])C(=O)N)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H19N3O3/c19-14(16(20)22)9-1-2-10-21-17(23)12-7-3-5-11-6-4-8-13(15(11)12)18(21)24/h3-8,14H,1-2,9-10,19H2,(H2,20,22)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2077 kcal/mol

Physical Properties
Molecular Weight: 326.376 g/mol	logS: -4.36345	SlogP: 0.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0512659	Sterimol/B1: 2.525	Sterimol/B2: 2.67989	Sterimol/B3: 4.64567
Sterimol/B4: 7.19148	Sterimol/L: 17.1849

Surface and Volume Properties
Accessible surface: 574.123	Positive charged surface: 371.237	Negative charged surface: 192.821	Volume: 311.5
Hydrophobic surface: 351.64	Hydrophilic surface: 222.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03541031
PUBCHEM-ZINC06094951