MMsINC Database Search


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MMsINC code: MMs02649397

Type: Ionized
Formula: C₁₄H₂₁N₂O+

SMILES:

O=CN1CC[NH+](CC1)CCCc1ccccc1

InChI:

InChI=1/C14H20N2O/c17-13-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0827 kcal/mol

Physical Properties
Molecular Weight: 233.335 g/mol	logS: -1.60688	SlogP: -0.02393	Reactive groups: 0

Topological Properties
Globularity: 0.0693518	Sterimol/B1: 2.7574	Sterimol/B2: 3.2227	Sterimol/B3: 4.2755
Sterimol/B4: 4.55006	Sterimol/L: 15.9411

Surface and Volume Properties
Accessible surface: 496.749	Positive charged surface: 372.731	Negative charged surface: 124.018	Volume: 255.5
Hydrophobic surface: 410.893	Hydrophilic surface: 85.856

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:

MMs02649396
PUBCHEM-ZINC00278301