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MMsINC code: MMs01215770

Type: Neutral
Formula: C₂₃H₂₇N₄+

SMILES:

[NH2+]1CCN(CC1)c1nc(nc(C)c1Cc1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C23H26N4/c1-17-7-6-10-20(15-17)22-25-18(2)21(16-19-8-4-3-5-9-19)23(26-22)27-13-11-24-12-14-27/h3-10,15,24H,11-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9456 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -5.6937	SlogP: 2.73461	Reactive groups: 0

Topological Properties
Globularity: 0.130427	Sterimol/B1: 3.93049	Sterimol/B2: 4.65374	Sterimol/B3: 4.78291
Sterimol/B4: 7.31384	Sterimol/L: 15.415

Surface and Volume Properties
Accessible surface: 654.136	Positive charged surface: 456.164	Negative charged surface: 192.477	Volume: 380.375
Hydrophobic surface: 569.589	Hydrophilic surface: 84.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01215771
COMGENEX-ZINC06837486