MMsINC Database Search


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MMsINC code: MMs00424885

Type: Ionized
Formula: C₁₅H₂₄NO+

SMILES:

O1CCCC1C[NH2+]Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C15H23NO/c1-12(2)14-7-5-13(6-8-14)10-16-11-15-4-3-9-17-15/h5-8,12,15-16H,3-4,9-11H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0149 kcal/mol

Physical Properties
Molecular Weight: 234.363 g/mol	logS: -3.30037	SlogP: 2.3188	Reactive groups: 0

Topological Properties
Globularity: 0.0642659	Sterimol/B1: 2.80206	Sterimol/B2: 3.69515	Sterimol/B3: 4.12845
Sterimol/B4: 4.21301	Sterimol/L: 16.4539

Surface and Volume Properties
Accessible surface: 527.259	Positive charged surface: 407.509	Negative charged surface: 119.75	Volume: 264.5
Hydrophobic surface: 457.173	Hydrophilic surface: 70.086

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

search links for this molecule:

Parent related molecule:

MMs00424884
ASINEX-ZINC04992718