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MMsINC code: MMs01036821

Type: Ionized
Formula: C₂₀H₂₇N₄O+

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cccc1)CCC[NH+]1CC(CC(C1)C)C

InChI:

InChI=1/C20H26N4O/c1-14-10-15(2)12-23(11-14)8-5-9-24-13-21-18-16-6-3-4-7-17(16)22-19(18)20(24)25/h3-4,6-7,13-15,22H,5,8-12H2,1-2H3/p+1/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9623 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -3.65752	SlogP: 2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0683791	Sterimol/B1: 2.20931	Sterimol/B2: 3.38982	Sterimol/B3: 5.02987
Sterimol/B4: 6.66623	Sterimol/L: 19.3288

Surface and Volume Properties
Accessible surface: 627.02	Positive charged surface: 451.302	Negative charged surface: 170.402	Volume: 351.25
Hydrophobic surface: 473.57	Hydrophilic surface: 153.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01036820
CHEMDIV-ZINC06809306