MMsINC Database Search


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MMsINC code: MMs02415346

Type: Neutral
Formula: C₁₁H₂₂N+

SMILES:

[NH2+](CCCCC)C1CCCC=C1

InChI:

InChI=1/C11H21N/c1-2-3-7-10-12-11-8-5-4-6-9-11/h5,8,11-12H,2-4,6-7,9-10H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.84667 kcal/mol

Physical Properties
Molecular Weight: 168.304 g/mol	logS: -2.14608	SlogP: 1.8487	Reactive groups: 0

Topological Properties
Globularity: 0.0465296	Sterimol/B1: 2.8881	Sterimol/B2: 3.13611	Sterimol/B3: 3.80043
Sterimol/B4: 3.93592	Sterimol/L: 15.1071

Surface and Volume Properties
Accessible surface: 438.441	Positive charged surface: 357.19	Negative charged surface: 81.2512	Volume: 205.125
Hydrophobic surface: 363.771	Hydrophilic surface: 74.67

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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Ions/Tautomers related molecules

MMs02415347
NCID-ZINC04901000