MMsINC Database Search


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MMsINC code: MMs00993378

Type: Ionized
Formula: C₁₈H₂₈N₃O+

SMILES:

O=C(NCc1ccccc1)N1CCC([NH+]2CCCCC2)CC1

InChI:

InChI=1/C18H27N3O/c22-18(19-15-16-7-3-1-4-8-16)21-13-9-17(10-14-21)20-11-5-2-6-12-20/h1,3-4,7-8,17H,2,5-6,9-15H2,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.3751 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -2.44627	SlogP: 1.6958	Reactive groups: 0

Topological Properties
Globularity: 0.0603247	Sterimol/B1: 2.66286	Sterimol/B2: 3.51256	Sterimol/B3: 3.97373
Sterimol/B4: 6.8229	Sterimol/L: 17.2406

Surface and Volume Properties
Accessible surface: 594.823	Positive charged surface: 450.984	Negative charged surface: 143.839	Volume: 323.875
Hydrophobic surface: 534.561	Hydrophilic surface: 60.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00993377
CHEMDIV-ZINC05152316