MMsINC Database Search


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MMsINC code: MMs02293209

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)CCN1CCNCC1

InChI:

InChI=1/C15H19N3O2/c19-15(20-10-9-18-7-5-16-6-8-18)14-11-12-3-1-2-4-13(12)17-14/h1-4,11,16-17H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8967 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.0231	SlogP: 1.2299	Reactive groups: 0

Topological Properties
Globularity: 0.0754031	Sterimol/B1: 3.51345	Sterimol/B2: 3.71727	Sterimol/B3: 4.05599
Sterimol/B4: 5.51181	Sterimol/L: 15.4738

Surface and Volume Properties
Accessible surface: 535.178	Positive charged surface: 388.599	Negative charged surface: 141.588	Volume: 270.125
Hydrophobic surface: 435.961	Hydrophilic surface: 99.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02293210
NCID-ZINC01654520