MMsINC Database Search


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MMsINC code: MMs00086469

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3149 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -2.0075	SlogP: 0.8975	Reactive groups: 0

Topological Properties
Globularity: 0.075021	Sterimol/B1: 3.25854	Sterimol/B2: 3.33292	Sterimol/B3: 4.32715
Sterimol/B4: 6.98942	Sterimol/L: 17.0923

Surface and Volume Properties
Accessible surface: 586.698	Positive charged surface: 444.935	Negative charged surface: 141.763	Volume: 318.125
Hydrophobic surface: 505.251	Hydrophilic surface: 81.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00086468
ASINEX-ZINC00181921