MMsINC Database Search


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MMsINC code: MMs02452926

Type: Neutral
Formula: C₁₄H₂₂N₃O+

SMILES:

O=C(N\N=C/C(CCC)CC)c1ccc[n+](c1)C

InChI:

InChI=1/C14H21N3O/c1-4-7-12(5-2)10-15-16-14(18)13-8-6-9-17(3)11-13/h6,8-12H,4-5,7H2,1-3H3/p+1/b15-10-/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5378 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -2.33829	SlogP: 2.4122	Reactive groups: 0

Topological Properties
Globularity: 0.10914	Sterimol/B1: 2.40675	Sterimol/B2: 4.05377	Sterimol/B3: 4.2902
Sterimol/B4: 8.31052	Sterimol/L: 14.504

Surface and Volume Properties
Accessible surface: 525.594	Positive charged surface: 394.584	Negative charged surface: 131.01	Volume: 267
Hydrophobic surface: 363.825	Hydrophilic surface: 161.769

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

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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Ions/Tautomers related molecules: no related molecules available.