MMsINC Database Search


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MMsINC code: MMs00918631

Type: Neutral
Formula: C₁₇H₂₆N+

SMILES:

[NH2+](Cc1ccccc1)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C17H25N/c1-16(2)14-9-10-17(16,3)15(11-14)18-12-13-7-5-4-6-8-13/h4-8,14-15,18H,9-12H2,1-3H3/p+1/t14-,15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7372 kcal/mol

Physical Properties
Molecular Weight: 244.402 g/mol	logS: -3.90407	SlogP: 3.2312	Reactive groups: 0

Topological Properties
Globularity: 0.156532	Sterimol/B1: 2.47767	Sterimol/B2: 3.58136	Sterimol/B3: 4.51121
Sterimol/B4: 5.86507	Sterimol/L: 14.0707

Surface and Volume Properties
Accessible surface: 488.819	Positive charged surface: 339.443	Negative charged surface: 149.376	Volume: 279.5
Hydrophobic surface: 437.102	Hydrophilic surface: 51.717

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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

MMs00918632
CHEMDIV-ZINC03903694