MMsINC Database Search


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MMsINC code: MMs00710812

Type: Ionized
Formula: C₁₄H₂₄N₂O+2

SMILES:

O(C)c1ccc(cc1)C[NH+]1CC[NH+](CC1)CC

InChI:

InChI=1/C14H22N2O/c1-3-15-8-10-16(11-9-15)12-13-4-6-14(17-2)7-5-13/h4-7H,3,8-12H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4206 kcal/mol

Physical Properties
Molecular Weight: 236.359 g/mol	logS: -1.63187	SlogP: -0.7351	Reactive groups: 0

Topological Properties
Globularity: 0.0733344	Sterimol/B1: 2.32168	Sterimol/B2: 3.68062	Sterimol/B3: 3.70396
Sterimol/B4: 6.26052	Sterimol/L: 16.3056

Surface and Volume Properties
Accessible surface: 503.692	Positive charged surface: 417.007	Negative charged surface: 86.6845	Volume: 264.125
Hydrophobic surface: 428.585	Hydrophilic surface: 75.107

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00710811
CHEMBRIDGE-ZINC02490739