MMsINC Database Search


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MMsINC code: MMs00089549

Type: Ionized
Formula: C₁₈H₂₃N₂O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C[NH+]1CCC(CC1)C

InChI:

InChI=1/C18H22N2O/c1-14-8-10-20(11-9-14)13-18(21)19-17-7-6-15-4-2-3-5-16(15)12-17/h2-7,12,14H,8-11,13H2,1H3,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6489 kcal/mol

Physical Properties
Molecular Weight: 283.395 g/mol	logS: -4.60772	SlogP: 2.0931	Reactive groups: 0

Topological Properties
Globularity: 0.0369078	Sterimol/B1: 3.19721	Sterimol/B2: 3.21857	Sterimol/B3: 3.72877
Sterimol/B4: 6.09236	Sterimol/L: 18.044

Surface and Volume Properties
Accessible surface: 555.554	Positive charged surface: 379.471	Negative charged surface: 165.702	Volume: 302.25
Hydrophobic surface: 478.866	Hydrophilic surface: 76.688

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:

MMs00089548
ASINEX-ZINC00194745