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MMsINC code: MMs03153486

Type: Ionized
Formula: C₂₁H₂₅N₄+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)Cc1cn[nH]c1-c1ccc(cc1)C

InChI:

InChI=1/C21H24N4/c1-17-7-9-18(10-8-17)21-19(15-22-23-21)16-24-11-13-25(14-12-24)20-5-3-2-4-6-20/h2-10,15H,11-14,16H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2136 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -4.40767	SlogP: 2.55662	Reactive groups: 0

Topological Properties
Globularity: 0.127749	Sterimol/B1: 1.969	Sterimol/B2: 3.6344	Sterimol/B3: 4.34699
Sterimol/B4: 10.3294	Sterimol/L: 15.113

Surface and Volume Properties
Accessible surface: 607.148	Positive charged surface: 427.212	Negative charged surface: 179.936	Volume: 350.75
Hydrophobic surface: 523.427	Hydrophilic surface: 83.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03153485
PUBCHEM-ZINC04677739