MMsINC Database Search


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MMsINC code: MMs02700417

Type: Neutral
Formula: C₁₇H₂₄N₃+

SMILES:

[N+]1(CCc2n(cnc2C1)C)(Cc1cc(ccc1C)C)C

InChI:

InChI=1/C17H24N3/c1-13-5-6-14(2)15(9-13)10-20(4)8-7-17-16(11-20)18-12-19(17)3/h5-6,9,12H,7-8,10-11H2,1-4H3/q+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.878 kcal/mol

Physical Properties
Molecular Weight: 270.4 g/mol	logS: -2.82963	SlogP: 3.63181	Reactive groups: 0

Topological Properties
Globularity: 0.126226	Sterimol/B1: 2.18031	Sterimol/B2: 3.62348	Sterimol/B3: 3.67507
Sterimol/B4: 7.38546	Sterimol/L: 14.0864

Surface and Volume Properties
Accessible surface: 500.881	Positive charged surface: 391.146	Negative charged surface: 109.735	Volume: 286.25
Hydrophobic surface: 456.819	Hydrophilic surface: 44.062

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.