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PUBCHEM-ZINC06487698

MMsINC code: MMs03762545

Type: Ionized
Formula: C₁₀H₁₆N+

SMILES:

[NH2+](C(C)c1ccc(cc1)C)C

InChI:

InChI=1/C10H15N/c1-8-4-6-10(7-5-8)9(2)11-3/h4-7,9,11H,1-3H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1648 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.245 g/mol	logS: -1.90212	SlogP: 1.34472	Reactive groups: 0

Topological Properties
Globularity: 0.115541	Sterimol/B1: 3.00562	Sterimol/B2: 3.43887	Sterimol/B3: 3.60555
Sterimol/B4: 3.86292	Sterimol/L: 11.9634

Surface and Volume Properties
Accessible surface: 382.838	Positive charged surface: 282.5	Negative charged surface: 100.338	Volume: 180.125
Hydrophobic surface: 315.14	Hydrophilic surface: 67.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs03762544
PUBCHEM-ZINC06487698