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MMsINC code: MMs02826034

Type: Ionized
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(C(C[NH+]1CCCC1)c1ccccc1)C(=O)c1ccncc1

InChI:

InChI=1/C18H20N2O2/c21-18(16-8-10-19-11-9-16)22-17(14-20-12-4-5-13-20)15-6-2-1-3-7-15/h1-3,6-11,17H,4-5,12-14H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.469 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -2.70225	SlogP: 1.7539	Reactive groups: 0

Topological Properties
Globularity: 0.132891	Sterimol/B1: 2.56662	Sterimol/B2: 3.55948	Sterimol/B3: 3.61672
Sterimol/B4: 10.4857	Sterimol/L: 13.3435

Surface and Volume Properties
Accessible surface: 558.913	Positive charged surface: 406.152	Negative charged surface: 152.761	Volume: 305.375
Hydrophobic surface: 508.388	Hydrophilic surface: 50.525

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02826033
PUBCHEM-ZINC01851790