MMsINC Database Search


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MMsINC code: MMs00290698

Type: Ionized
Formula: C₁₈H₂₀N₃O₂+

SMILES:

O=C1N(CCN2CC[NH2+]CC2)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H19N3O2/c22-17-14-5-1-3-13-4-2-6-15(16(13)14)18(23)21(17)12-11-20-9-7-19-8-10-20/h1-6,19H,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.944 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -3.60189	SlogP: 0.3148	Reactive groups: 0

Topological Properties
Globularity: 0.0445144	Sterimol/B1: 2.45341	Sterimol/B2: 2.92811	Sterimol/B3: 3.71638
Sterimol/B4: 7.37791	Sterimol/L: 16.2392

Surface and Volume Properties
Accessible surface: 548.812	Positive charged surface: 386.274	Negative charged surface: 151.466	Volume: 301.5
Hydrophobic surface: 427.815	Hydrophilic surface: 120.997

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00290697
ASINEX-ZINC03864711