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MMsINC code: MMs00971553

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)N1CC[NH+](CC1)CC)cccc2)C

InChI:

InChI=1/C20H24N4O2/c1-4-23-9-11-24(12-10-23)20(26)17-13-15-18(21(17)2)14-7-5-6-8-16(14)22(3)19(15)25/h5-8,13H,4,9-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0354 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -2.8784	SlogP: 1.0019	Reactive groups: 0

Topological Properties
Globularity: 0.0675163	Sterimol/B1: 2.15697	Sterimol/B2: 3.98155	Sterimol/B3: 5.53246
Sterimol/B4: 6.04514	Sterimol/L: 17.756

Surface and Volume Properties
Accessible surface: 612.807	Positive charged surface: 455.592	Negative charged surface: 157.215	Volume: 352.875
Hydrophobic surface: 490.873	Hydrophilic surface: 121.934

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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Parent related molecule:

MMs00971552
CHEMDIV-ZINC04938744