MMsINC Database Search


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MMsINC code: MMs00447248

Type: Neutral
Formula: C₂₃H₃₁N₃+2

SMILES:

[n+]1(cc(ccc1C)CCn1c2CC[N+](Cc2c2cc(ccc12)C)(C)C)C

InChI:

InChI=1/C23H31N3/c1-17-6-9-22-20(14-17)21-16-26(4,5)13-11-23(21)25(22)12-10-19-8-7-18(2)24(3)15-19/h6-9,14-15H,10-13,16H2,1-5H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.742 kcal/mol

Physical Properties
Molecular Weight: 349.522 g/mol	logS: -2.87481	SlogP: 4.34978	Reactive groups: 0

Topological Properties
Globularity: 0.0394081	Sterimol/B1: 2.41758	Sterimol/B2: 2.99135	Sterimol/B3: 3.60867
Sterimol/B4: 10.5365	Sterimol/L: 16.0534

Surface and Volume Properties
Accessible surface: 642.735	Positive charged surface: 499.913	Negative charged surface: 137.893	Volume: 379.875
Hydrophobic surface: 558.994	Hydrophilic surface: 83.741

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

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.