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MMsINC code: MMs02626452

Type: Ionized
Formula: C₁₇H₂₃N₄O₂+

SMILES:

OCC[NH+]1CCN(CC1)c1cc(NC(=O)C)cc2c1nccc2

InChI:

InChI=1/C17H22N4O2/c1-13(23)19-15-11-14-3-2-4-18-17(14)16(12-15)21-7-5-20(6-8-21)9-10-22/h2-4,11-12,22H,5-10H2,1H3,(H,19,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.389 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -1.93008	SlogP: -0.1096	Reactive groups: 0

Topological Properties
Globularity: 0.0501566	Sterimol/B1: 2.55241	Sterimol/B2: 3.18343	Sterimol/B3: 3.75176
Sterimol/B4: 10.172	Sterimol/L: 15.634

Surface and Volume Properties
Accessible surface: 574.764	Positive charged surface: 444.847	Negative charged surface: 124.425	Volume: 313.5
Hydrophobic surface: 443.685	Hydrophilic surface: 131.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02626451
PUBCHEM-ZINC00010777