MMsINC Database Search


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MMsINC code: MMs02039269

Type: Ionized
Formula: C₂₀H₂₄N₃+

SMILES:

[NH+]1(CCC(CC1)c1[nH]c2c(n1)cccc2)Cc1cc(ccc1)C

InChI:

InChI=1/C20H23N3/c1-15-5-4-6-16(13-15)14-23-11-9-17(10-12-23)20-21-18-7-2-3-8-19(18)22-20/h2-8,13,17H,9-12,14H2,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0283 kcal/mol

Physical Properties
Molecular Weight: 306.433 g/mol	logS: -4.21369	SlogP: 3.10022	Reactive groups: 0

Topological Properties
Globularity: 0.086124	Sterimol/B1: 2.41414	Sterimol/B2: 2.53199	Sterimol/B3: 5.80494
Sterimol/B4: 6.00973	Sterimol/L: 18.4373

Surface and Volume Properties
Accessible surface: 597.94	Positive charged surface: 401.96	Negative charged surface: 195.98	Volume: 327.125
Hydrophobic surface: 539.858	Hydrophilic surface: 58.082

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02039267
IFLAB-ZINC04315207