MMsINC Database Search


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MMsINC code: MMs00407096

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

OC(CNCC[NH2+]Cc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C20H27N3O/c1-3-23-19-7-5-4-6-17(19)18-12-16(8-9-20(18)23)14-22-11-10-21-13-15(2)24/h4-9,12,15,21-22,24H,3,10-11,13-14H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.943 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.3504	SlogP: 2.381	Reactive groups: 0

Topological Properties
Globularity: 0.0577621	Sterimol/B1: 2.09489	Sterimol/B2: 2.61261	Sterimol/B3: 6.04614
Sterimol/B4: 8.02241	Sterimol/L: 19.4272

Surface and Volume Properties
Accessible surface: 646.127	Positive charged surface: 458.108	Negative charged surface: 177.769	Volume: 349.75
Hydrophobic surface: 515.86	Hydrophilic surface: 130.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00407095
ASINEX-ZINC04942799