MMsINC Database Search


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MMsINC code: MMs00587132

Type: Ionized
Formula: C₁₈H₂₂N₃O₂+

SMILES:

O(C)c1ccccc1C(=O)N1CC[NH+](CC1)Cc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1092 kcal/mol

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

Topological Properties
Globularity: 0.0920075	Sterimol/B1: 2.05415	Sterimol/B2: 3.69775	Sterimol/B3: 4.16807
Sterimol/B4: 7.12306	Sterimol/L: 16.6671

Surface and Volume Properties
Accessible surface: 569.208	Positive charged surface: 435.353	Negative charged surface: 133.855	Volume: 315.875
Hydrophobic surface: 498.865	Hydrophilic surface: 70.343

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:

MMs00587131
CHEMBRIDGE-ZINC00088168