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MMsINC code: MMs02553054

Type: Ionized
Formula: C₁₂H₂₃N₂O+

SMILES:

O=C(N1CCC(CC1)C1CC[NH2+]CC1)C

InChI:

InChI=1/C12H22N2O/c1-10(15)14-8-4-12(5-9-14)11-2-6-13-7-3-11/h11-13H,2-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0638 kcal/mol

Physical Properties
Molecular Weight: 211.329 g/mol	logS: -0.66445	SlogP: 0.2183	Reactive groups: 0

Topological Properties
Globularity: 0.0772638	Sterimol/B1: 2.4169	Sterimol/B2: 2.96867	Sterimol/B3: 4.03587
Sterimol/B4: 4.75395	Sterimol/L: 13.8403

Surface and Volume Properties
Accessible surface: 442.017	Positive charged surface: 377.269	Negative charged surface: 64.7479	Volume: 230.75
Hydrophobic surface: 343.932	Hydrophilic surface: 98.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02553053
OAKWOOD-ZINC04312777