MMsINC Database Search


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MMsINC code: MMs00052370

Type: Ionized
Formula: C₁₃H₂₀N₃O+

SMILES:

O=C(NCc1ccccc1)CN1CC[NH2+]CC1

InChI:

InChI=1/C13H19N3O/c17-13(11-16-8-6-14-7-9-16)15-10-12-4-2-1-3-5-12/h1-5,14H,6-11H2,(H,15,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9843 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -1.32029	SlogP: -0.5518	Reactive groups: 0

Topological Properties
Globularity: 0.0628082	Sterimol/B1: 2.19756	Sterimol/B2: 3.65086	Sterimol/B3: 4.12632
Sterimol/B4: 4.91423	Sterimol/L: 15.4564

Surface and Volume Properties
Accessible surface: 499.93	Positive charged surface: 385.305	Negative charged surface: 114.625	Volume: 246.75
Hydrophobic surface: 391.964	Hydrophilic surface: 107.966

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00052369
APOLLO-ZINC02509711