MMsINC Database Search


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MMsINC code: MMs02825810

Type: Ionized
Formula: C₁₅H₂₄N₃+

SMILES:

[NH+](CCCN1C(CN=C1C)c1ccccc1)(C)C

InChI:

InChI=1/C15H23N3/c1-13-16-12-15(14-8-5-4-6-9-14)18(13)11-7-10-17(2)3/h4-6,8-9,15H,7,10-12H2,1-3H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1169 kcal/mol

Physical Properties
Molecular Weight: 246.378 g/mol	logS: -1.75126	SlogP: 1.0918	Reactive groups: 0

Topological Properties
Globularity: 0.186887	Sterimol/B1: 2.23433	Sterimol/B2: 3.04256	Sterimol/B3: 4.80914
Sterimol/B4: 9.37919	Sterimol/L: 12.7255

Surface and Volume Properties
Accessible surface: 503.249	Positive charged surface: 402.296	Negative charged surface: 100.954	Volume: 279.75
Hydrophobic surface: 415.683	Hydrophilic surface: 87.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02825809
PUBCHEM-ZINC01851418