MMsINC Database Search


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MMsINC code: MMs02353270

Type: Neutral
Formula: C₁₇H₂₇N₂+

SMILES:

[N+]1(=C(NCCC)c2ccccc2)C(CCCC1C)C

InChI:

InChI=1/C17H26N2/c1-4-13-18-17(16-11-6-5-7-12-16)19-14(2)9-8-10-15(19)3/h5-7,11-12,14-15H,4,8-10,13H2,1-3H3/p+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0447 kcal/mol

Physical Properties
Molecular Weight: 259.417 g/mol	logS: -3.43295	SlogP: 3.4062	Reactive groups: 0

Topological Properties
Globularity: 0.291781	Sterimol/B1: 2.46832	Sterimol/B2: 4.49137	Sterimol/B3: 5.16205
Sterimol/B4: 7.67169	Sterimol/L: 13.1809

Surface and Volume Properties
Accessible surface: 500.313	Positive charged surface: 346.167	Negative charged surface: 154.146	Volume: 294
Hydrophobic surface: 435.979	Hydrophilic surface: 64.334

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

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Ions/Tautomers related molecules: no related molecules available.