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MMsINC code: MMs02482854

Type: Neutral
Formula: C₂₁H₂₅N₄+

SMILES:

[NH2+]=C(NCCCC)N\N=C/c1c2c(cccc2)c(c2c1cccc2)C

InChI:

InChI=1/C21H24N4/c1-3-4-13-23-21(22)25-24-14-20-18-11-7-5-9-16(18)15(2)17-10-6-8-12-19(17)20/h5-12,14H,3-4,13H2,1-2H3,(H3,22,23,25)/p+1/b24-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8214 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -7.06172	SlogP: 2.72972	Reactive groups: 0

Topological Properties
Globularity: 0.213385	Sterimol/B1: 3.32845	Sterimol/B2: 6.14224	Sterimol/B3: 6.14679
Sterimol/B4: 6.31962	Sterimol/L: 16.2295

Surface and Volume Properties
Accessible surface: 648.644	Positive charged surface: 436.836	Negative charged surface: 195.352	Volume: 352.25
Hydrophobic surface: 532.101	Hydrophilic surface: 116.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs02482855
NCID-ZINC05648283