MMsINC Database Search


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MMsINC code: MMs00054777

Type: Ionized
Formula: C₁₁H₂₂N₃O+

SMILES:

O=C(N1CCCCC1)CN1CC[NH2+]CC1

InChI:

InChI=1/C11H21N3O/c15-11(14-6-2-1-3-7-14)10-13-8-4-12-5-9-13/h12H,1-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2793 kcal/mol

Physical Properties
Molecular Weight: 212.317 g/mol	logS: -0.20055	SlogP: -1.1221	Reactive groups: 0

Topological Properties
Globularity: 0.0831201	Sterimol/B1: 2.69975	Sterimol/B2: 3.40878	Sterimol/B3: 3.67559
Sterimol/B4: 4.06124	Sterimol/L: 13.4388

Surface and Volume Properties
Accessible surface: 451.778	Positive charged surface: 406.772	Negative charged surface: 45.0059	Volume: 226.625
Hydrophobic surface: 363.806	Hydrophilic surface: 87.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00054776
APOLLO-ZINC02572583