MMsINC Database Search


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MMsINC code: MMs02039255

Type: Ionized
Formula: C₁₉H₂₂N₃+

SMILES:

[NH+]1(CCC(CC1)c1[nH]c2c(n1)cccc2)Cc1ccccc1

InChI:

InChI=1/C19H21N3/c1-2-6-15(7-3-1)14-22-12-10-16(11-13-22)19-20-17-8-4-5-9-18(17)21-19/h1-9,16H,10-14H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9528 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -3.73977	SlogP: 2.7918	Reactive groups: 0

Topological Properties
Globularity: 0.0725802	Sterimol/B1: 2.37721	Sterimol/B2: 3.32424	Sterimol/B3: 4.24603
Sterimol/B4: 6.02003	Sterimol/L: 17.6923

Surface and Volume Properties
Accessible surface: 568.304	Positive charged surface: 373.418	Negative charged surface: 194.885	Volume: 310
Hydrophobic surface: 508.999	Hydrophilic surface: 59.305

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

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Parent related molecule:

MMs02039253
IFLAB-ZINC04315200