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MMsINC code: MMs00847649

Type: Ionized
Formula: C₂₀H₂₉N₄O+

SMILES:

O=C(Nc1ccc(cc1)CC)N(C(C)c1cccnc1)CC[NH+](C)C

InChI:

InChI=1/C20H28N4O/c1-5-17-8-10-19(11-9-17)22-20(25)24(14-13-23(3)4)16(2)18-7-6-12-21-15-18/h6-12,15-16H,5,13-14H2,1-4H3,(H,22,25)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3857 kcal/mol

Physical Properties
Molecular Weight: 341.479 g/mol	logS: -3.02181	SlogP: 2.47907	Reactive groups: 0

Topological Properties
Globularity: 0.131979	Sterimol/B1: 3.4208	Sterimol/B2: 5.01099	Sterimol/B3: 5.28764
Sterimol/B4: 5.49557	Sterimol/L: 17.4714

Surface and Volume Properties
Accessible surface: 642.775	Positive charged surface: 477.986	Negative charged surface: 164.789	Volume: 369.5
Hydrophobic surface: 508.335	Hydrophilic surface: 134.44

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

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:

MMs00847648
CHEMDIV-ZINC00262130