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MMsINC code: MMs00755252

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O1CC[NH+](CC1)CCn1c2c(nc1NC(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C21H24N4O2/c1-16-6-8-17(9-7-16)20(26)23-21-22-18-4-2-3-5-19(18)25(21)11-10-24-12-14-27-15-13-24/h2-9H,10-15H2,1H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5614 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.90922	SlogP: 1.77852	Reactive groups: 0

Topological Properties
Globularity: 0.0557031	Sterimol/B1: 3.32473	Sterimol/B2: 3.34468	Sterimol/B3: 6.42106
Sterimol/B4: 7.52292	Sterimol/L: 16.4753

Surface and Volume Properties
Accessible surface: 651.124	Positive charged surface: 444.159	Negative charged surface: 206.965	Volume: 367.125
Hydrophobic surface: 549.367	Hydrophilic surface: 101.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00755251
CHEMBRIDGE-ZINC03876381