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MMsINC code: MMs01511922

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O=C(NC(=O)NCc1ccccc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C18H21N3O2/c1-14(16-10-6-3-7-11-16)19-13-17(22)21-18(23)20-12-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H2,20,21,22,23)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4189 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -3.5972	SlogP: 1.6989	Reactive groups: 0

Topological Properties
Globularity: 0.0451233	Sterimol/B1: 1.99898	Sterimol/B2: 3.49985	Sterimol/B3: 4.03502
Sterimol/B4: 6.31958	Sterimol/L: 20.2973

Surface and Volume Properties
Accessible surface: 631.314	Positive charged surface: 391.763	Negative charged surface: 239.551	Volume: 322.375
Hydrophobic surface: 483.082	Hydrophilic surface: 148.232

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01511921
ENAMINE-ZINC03566881