MMsINC Database Search


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MMsINC code: MMs02311578

Type: Neutral
Formula: C₈H₁₈N+

SMILES:

[NH2+](C)C1(CC(CC1)C)C

InChI:

InChI=1/C8H17N/c1-7-4-5-8(2,6-7)9-3/h7,9H,4-6H2,1-3H3/p+1/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7614 kcal/mol

Physical Properties
Molecular Weight: 128.239 g/mol	logS: -1.13144	SlogP: 0.7583	Reactive groups: 0

Topological Properties
Globularity: 0.281757	Sterimol/B1: 2.78125	Sterimol/B2: 3.18016	Sterimol/B3: 4.14201
Sterimol/B4: 4.24052	Sterimol/L: 10.1473

Surface and Volume Properties
Accessible surface: 341.338	Positive charged surface: 289.502	Negative charged surface: 51.8354	Volume: 158.5
Hydrophobic surface: 261.924	Hydrophilic surface: 79.414

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

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:

Ions/Tautomers related molecules

MMs02311579
NCID-ZINC01676364