MMsINC Database Search


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MMsINC code: MMs02352678

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

OC(C1[NH2+]CCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C15H18N2O/c18-15(13-8-1-2-9-16-13)12-7-3-5-11-6-4-10-17-14(11)12/h3-7,10,13,15-16,18H,1-2,8-9H2/p+1/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0649 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.24114	SlogP: 1.4796	Reactive groups: 0

Topological Properties
Globularity: 0.14529	Sterimol/B1: 2.5203	Sterimol/B2: 3.58545	Sterimol/B3: 4.11604
Sterimol/B4: 7.43712	Sterimol/L: 12.7688

Surface and Volume Properties
Accessible surface: 462.925	Positive charged surface: 351.545	Negative charged surface: 106.939	Volume: 250.625
Hydrophobic surface: 398.649	Hydrophilic surface: 64.276

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

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:

MMs02352677
NCID-ZINC01729564