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MMsINC code: MMs01848370

Type: Ionized
Formula: C₂₁H₂₅N₄O₃+

SMILES:

O1CC[NH+](CC1)CCNc1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C21H24N4O3/c1-27-18-8-4-6-16(19(18)26)21-23-17-7-3-2-5-15(17)20(24-21)22-9-10-25-11-13-28-14-12-25/h2-8,26H,9-14H2,1H3,(H,22,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.986 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.78121	SlogP: 1.338	Reactive groups: 0

Topological Properties
Globularity: 0.024676	Sterimol/B1: 2.41322	Sterimol/B2: 2.94287	Sterimol/B3: 3.34081
Sterimol/B4: 11.2345	Sterimol/L: 18.4517

Surface and Volume Properties
Accessible surface: 667.696	Positive charged surface: 489.82	Negative charged surface: 167.331	Volume: 371
Hydrophobic surface: 553.046	Hydrophilic surface: 114.65

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs01848369
IBS-ZINC02384492