MMsINC Database Search


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MMsINC code: MMs00094707

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O=C(n1c2c(c3c1cccc3)cccc2)C[NH+]1CCC(CC1)C

InChI:

InChI=1/C20H22N2O/c1-15-10-12-21(13-11-15)14-20(23)22-18-8-4-2-6-16(18)17-7-3-5-9-19(17)22/h2-9,15H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5466 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.94565	SlogP: 2.7495	Reactive groups: 0

Topological Properties
Globularity: 0.0446591	Sterimol/B1: 3.05162	Sterimol/B2: 3.59826	Sterimol/B3: 5.27494
Sterimol/B4: 6.65747	Sterimol/L: 15.9097

Surface and Volume Properties
Accessible surface: 567.356	Positive charged surface: 364.023	Negative charged surface: 192.254	Volume: 322.125
Hydrophobic surface: 511.595	Hydrophilic surface: 55.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00094706
ASINEX-ZINC00228006