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MMsINC code: MMs01835488

Type: Ionized
Formula: C₂₀H₂₅N₄O₃+

SMILES:

O(C)c1cc(ccc1)C(=O)N1CC[NH+](CC1)CCNC(=O)c1ccncc1

InChI:

InChI=1/C20H24N4O3/c1-27-18-4-2-3-17(15-18)20(26)24-13-11-23(12-14-24)10-9-22-19(25)16-5-7-21-8-6-16/h2-8,15H,9-14H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1713 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -2.18007	SlogP: -0.1391	Reactive groups: 0

Topological Properties
Globularity: 0.0476099	Sterimol/B1: 2.25837	Sterimol/B2: 3.3507	Sterimol/B3: 4.80384
Sterimol/B4: 7.64241	Sterimol/L: 20.5248

Surface and Volume Properties
Accessible surface: 669.837	Positive charged surface: 509.844	Negative charged surface: 159.993	Volume: 368.25
Hydrophobic surface: 542.212	Hydrophilic surface: 127.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01835487
IBS-ZINC02334513